1-(cyclopropylmethyl)-4-methyl-1H-pyrazol-5-amine hydrochloride

• ChemBase ID: 265638
• Molecular Formular: C8H14ClN3
• Molecular Mass: 187.66986
• Monoisotopic Mass: 187.08762514
• SMILES: n1(c(c(cn1)C)N)CC1CC1.Cl
• Canonical SMILES: Nc1c(C)cnn1CC1CC1.Cl
• InChI: InChI=1S/C8H13N3.ClH/c1-6-4-10-11(8(6)9)5-7-2-3-7;/h4,7H,2-3,5,9H2,1H3;1H
• InChIKey: AGPLIMHJYFNQJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclopropylmethyl)-4-methyl-1H-pyrazol-5-amine hydrochloride
• IUPAC Traditional name: 2-(cyclopropylmethyl)-4-methylpyrazol-3-amine hydrochloride
• Synonyms: 1-(cyclopropylmethyl)-4-methyl-1H-pyrazol-5-amine hydrochloride

Database IDs

• MDL Number: MFCD14705812
• PubChem SID: 164321548
• PubChem CID: 47002473

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.95082283
• LogD (pH = 7.4): 0.9554108
• Log P: 0.9554696
• Molar Refractivity: 55.8983 cm^3
• Polarizability: 16.590748 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220 - 222°C
• Hydrophobicity(logP): 0.664

Product Information

• Purity: 95%