1-methyl-5-(propan-2-yl)-1H-pyrazol-4-amine

• ChemBase ID: 244367
• Molecular Formular: C7H13N3
• Molecular Mass: 139.19822
• Monoisotopic Mass: 139.11094743
• SMILES: c1(n(ncc1N)C)C(C)C
• Canonical SMILES: CC(c1c(N)cnn1C)C
• InChI: InChI=1S/C7H13N3/c1-5(2)7-6(8)4-9-10(7)3/h4-5H,8H2,1-3H3
• InChIKey: SGEMDBSQVGTATH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-5-(propan-2-yl)-1H-pyrazol-4-amine
• IUPAC Traditional name: 5-isopropyl-1-methylpyrazol-4-amine
• Synonyms: 1-methyl-5-(propan-2-yl)-1H-pyrazol-4-amine

Database IDs

• MDL Number: MFCD21773854
• PubChem SID: 164300277
• PubChem CID: 66439809

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.65915823
• LogD (pH = 7.4): 0.6592355
• Log P: 0.6592365
• Molar Refractivity: 53.8071 cm^3
• Polarizability: 15.476603 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.369

Product Information

• Purity: 95%