CAS 2845-78-5 4-Bromo-3-phenyl-1H-pyrazol-5-amine (HCID 594319)

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Basic information

CAS: 2845-78-5
Standard SMILES: Nc1n[nH]c(-c2ccccc2)c1Br
InChIKey: QTNVXMOPTHGCII-UHFFFAOYSA-N
Molecular formula: C9H8BrN3
Average molar mass: 238.08 g/mol
Monoisotopic mass: 236.99016

Names & identifiers

Preferred name: 4-Bromo-3-phenyl-1H-pyrazol-5-amine
IUPAC: 4-bromo-5-phenyl-1H-pyrazol-3-amine
English name: 4-BROMO-3-PHENYL-1H-PYRAZOL-5-AMINE
Molecular formula: C9H8BrN3
Molecular weight: 238.08

Names & synonyms

2845-78-54-BROMO-3-PHENYL-1H-PYRAZOL-5-AMINE4-Bromo-5-phenyl-1H-pyrazol-3-amine3-Amino-4-bromo-5-phenylpyrazole3-Amino-4-bromo-5-phenyl-1H-pyrazoleMFCD00082666Maybridge1_004579SCHEMBL2875437SCHEMBL4057416CHEMBL4228969HMS554I03DTXSID40344076

Show more names

BUTTPARK 48\12-70TIMTEC-BB SBB0007635-Amino-4-bromo-3-phenyl-1H-pyrazole3-Amino-4-bromo-5-phenylpyrazole,98%4-BROMO-3-PHENYL-1H-PYRAZOLE-5-AMINE4-bromo-5-phenyl-1H-pyrazol-3-ylamine

5-amino-4-bromo-3-phenylpyrazole4-bromo-3-phenylpyrazole-5-ylamine4-bromo-5-phenylpyrazole-3-ylamineSBB000763AKOS005198450AKOS005260133CCG-253189FS-3303

Database identifiers

CAS: 2845-78-5
PubChem CID: 594319
DTXSID: DTXSID40344076
ChEMBL: CHEMBL4228969
EC Number: 681-710-3
Nikkaji: J385.742E

Properties

Computed structural properties

XLogP: 2.2
Topological polar surface area: 54.7 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 13
Formal charge: 0
Complexity: 170

Physicochemical properties

Melting point: 118 · 118-120 °C
Boiling point: 438.5 · 438.5±45.0 °C(Predicted)
Density: 1.6399 · 1.6399 (rough estimate)
refractive index: 1.69 · 1.6900 (estimate)
storage temp.: 2 · 2-8°C
solubility: Methanol
pka: 13.51 · 13.51±0.50(Predicted)
form: Solid
color: Off-White
InChI: InChI=1S/C9H8BrN3/c10-7-8(12-13-9(7)11)6-4-2-1-3-5-6/h1-5H,(H3,11,12,13)
InChIKey: QTNVXMOPTHGCII-UHFFFAOYSA-N
SMILES: N1C(C2=CC=CC=C2)=C(Br)C(N)=N1
CAS DataBase Reference: 2845 · 2845-78-5(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335