3-(difluoromethyl)-1-(2-methylpropyl)-1H-pyrazol-4-amine hydrochloride

• ChemBase ID: 244688
• Molecular Formular: C8H14ClF2N3
• Molecular Mass: 225.6666664
• Monoisotopic Mass: 225.08443158
• SMILES: c1(nn(cc1N)CC(C)C)C(F)F.Cl
• Canonical SMILES: CC(Cn1cc(c(n1)C(F)F)N)C.Cl
• InChI: InChI=1S/C8H13F2N3.ClH/c1-5(2)3-13-4-6(11)7(12-13)8(9)10;/h4-5,8H,3,11H2,1-2H3;1H
• InChIKey: NDMMPGBCOVFJGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(difluoromethyl)-1-(2-methylpropyl)-1H-pyrazol-4-amine hydrochloride
• IUPAC Traditional name: 3-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-amine hydrochloride
• Synonyms: 3-(difluoromethyl)-1-(2-methylpropyl)-1H-pyrazol-4-amine hydrochloride

Database IDs

• MDL Number: MFCD22741231
• PubChem SID: 164300598
• PubChem CID: 71757567

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3625257
• LogD (pH = 7.4): 1.3625273
• Log P: 1.3625273
• Molar Refractivity: 58.1363 cm^3
• Polarizability: 16.939522 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.074

Product Information

• Purity: 95%