3-cyclopropyl-4-methyl-1H-pyrazol-5-amine

• ChemBase ID: 265846
• Molecular Formular: C7H11N3
• Molecular Mass: 137.18234
• Monoisotopic Mass: 137.09529737
• SMILES: c1(c(n[nH]c1N)C1CC1)C
• Canonical SMILES: Cc1c(N)[nH]nc1C1CC1
• InChI: InChI=1S/C7H11N3/c1-4-6(5-2-3-5)9-10-7(4)8/h5H,2-3H2,1H3,(H3,8,9,10)
• InChIKey: PSQBFNPNPSVDMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-4-methyl-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-cyclopropyl-4-methyl-2H-pyrazol-3-amine
• Synonyms: 3-cyclopropyl-4-methyl-1H-pyrazol-5-amine

Database IDs

• MDL Number: MFCD11209047
• PubChem SID: 164321756
• PubChem CID: 43157747

CALCULATED PROPERTIES

• Acid pKa: 15.797183
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.9389827
• LogD (pH = 7.4): 0.96208006
• Log P: 0.9623826
• Molar Refractivity: 40.731 cm^3
• Polarizability: 14.752134 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.746

Product Information

• Purity: 95%