3-tert-Butyl-1-(2-methylphenyl)-1H-pyrazol-5-amine

HCID 770643CAS 337533-96-7

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Basic information

Standard SMILES: Cc1ccccc1-n1nc(C(C)(C)C)cc1N
InChIKey: SNMGAKOWUHTEKD-UHFFFAOYSA-N
Molecular formula: C14H19N3
Average molar mass: 229.32 g/mol
Monoisotopic mass: 229.15789762

Names & identifiers

Preferred name: 3-tert-Butyl-1-(2-methylphenyl)-1H-pyrazol-5-amine
IUPAC: 3-tert-butyl-1-(2-methylphenyl)pyrazol-5-amine
English name: 3-TERT-BUTYL-1-(2-METHYLPHENYL)-1H-PYRAZOL-5-AMINE
Molecular formula: C14H19N3
Molecular weight: 229.32

Names & synonyms

337533-96-73-tert-butyl-1-(2-methylphenyl)-1H-pyrazol-5-amineDTXSID60354374RefChem:505341DTXCID30305434102-621-33-(tert-Butyl)-1-(o-tolyl)-1H-pyrazol-5-amine5-tert-butyl-2-o-tolyl-2H-pyrazol-3-ylamine3-Amino-5-tert-butyl-2-o-tolyl-2H-pyrazole5-tert-butyl-2-(2-methylphenyl)pyrazol-3-amineMFCD041150823-tert-butyl-1-o-tolyl-1h-pyrazol-5-amine

Show more names

5-Amino-3-(tert-butyl)-1-(o-tolyl)pyrazole5-tert-butyl-2-(2-methylphenyl)-3-pyrazolamine3-(tert-Butyl)-1-(2-methylphenyl)-1H-pyrazol-5-ylamineJR-13691, 3-Tert-butyl-1-o-tolyl-1H-pyrazol-5-amine, 95%3-(1,1-Dimethylethyl)-1-(2-methylphenyl)-1H-pyrazol-5-amine

SCHEMBL1013289SNMGAKOWUHTEKD-UHFFFAOYSA-NAKOS009113429SB36686AS-30185SY1742965-tert-butyl-2-(o-tolyl)pyrazol-3-amineDB-068880

Database identifiers

CAS: 337533-96-7
PubChem CID: 770643
DTXSID: DTXSID60354374
EC Number: 102-621-3
Nikkaji: J1.687.690I

Properties

Computed structural properties

XLogP: 3.6
Topological polar surface area: 43.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 17
Formal charge: 0
Complexity: 259

Physicochemical properties

Boiling point: 377.5 · 377.5±30.0 °C(Predicted)
Density: 1.06 · 1.06±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C(protect from light)
form: solid
pka: 4.05 · 4.05±0.10(Predicted)
InChI: 1S/C14H19N3/c1-10-7-5-6-8-11(10)17-13(15)9-12(16-17)14(2,3)4/h5-9H,15H2,1-4H3
InChIKey: SNMGAKOWUHTEKD-UHFFFAOYSA-N
SMILES: Cc1ccccc1-n2nc(cc2N)C(C)(C)C
UNSPSC Code: 12352116 · 12352116
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 280 · P280-P305+P351+P338
Hazard Codes: Xn
Risk Statements: 22 · 22
WGK Germany: 3 · 3