1-Phenyl-1H-pyrazol-5-amine
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1-Phenyl-1H-pyrazol-5-amine
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CAS No:
826-85-7
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Formula:
C9H9N3
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Chemical Name:
1-Phenyl-1H-pyrazol-5-amine
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Synonyms:
1H-Pyrazol-5-amine,1-phenyl-;Pyrazole,5-amino-1-phenyl-;1-Phenyl-1H-pyrazol-5-amine;1-Phenyl-5-aminopyrazole;5-Amino-1-phenylpyrazole;NSC 75786;(2-Phenyl-2H-pyrazol-3-yl)amine;5-Amino-1-phenyl-1H-pyrazole;2-Phenylpyrazol-3-amine
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CAS No:
1-Phenyl-1H-pyrazol-5-amine Basic Attributes
159.19
159.19
212-563-1
75786
DTXSID80231911
2933199090
Safety Information
36/37/38
26-36/37/39
UQ6108000
P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, P501
H302
|Warning|H302 (97.44%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 39 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
1-Phenyl-1H-pyrazol-5-amine Use and Manufacturing
(SaS^-l^-Dioxo-l-rαSJRVl-phenylcvclopropyll-TV-q-phenyl-lH-pyrazol-S- yl)hexahvdroimidazori, 5-fllpyrazine-7(lH)-carboxamide (F2); Synthesis A; Step 1 :_ l-Phenyl-lΗ-pyrazol-5-amine (Fl); 5-Amino-4-carbethoxy-l-phenylpyrazole (leq.) was dissolved in 36percent HCl solution (30 eq.) and the reaction mixture was stirred under reflux for overnight. The mixture was cooled, poured onto ice and made basic with NHA mixture of 1.50 g (6 mmol) of ethyl 5-amine-1-phenyl-1Hpyrazole-4-carboxylate (13) and 20 mL of 85percent phosphoric acidwas maintained under reflux and stirring for 6 h at 170 C. Aftercompletion of the reaction, 50 mL of crushed ice was added, andthen the mixture was basified to pH 7 with NaOH (6 M aq). Themixture was extracted with dichloromethane (3 30 mL). Thecombined organic solution was washed with water (3 50 mL), dried (anhydrous sodium sulfate), filtered, and concentrated undervacuum to afford 14 as a brown oil.Yield: 86percent. IR (KBr. cm1): 3418–3182; 1618; 1597; 1550;760–694. 1H NMR (400 MHz, CDCl3, TMS, d in ppm): 3.84 (s, 2H, NH2); 5.61 (d, 1H, J = 2.0 Hz, H4); 7.42 (d, 1H, J = 1.8 Hz, H3);7.57–7.32 (m, 5H, H20, H30, H40, H50, H60). 13C NMR (100 MHz, CDCl3, TMS, d in ppm): 90.6; 123.9; 127.4; 129.4; 138.6; 140.3;144.7. EI [M1] 157.8.3.5
Computed Properties
Molecular Weight:159.19
XLogP3:1.5
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:1
Exact Mass:159.079647300
Monoisotopic Mass:159.079647300
Topological Polar Surface Area:43.8
Heavy Atom Count:12
Complexity:143
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
