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

• ChemBase ID: 308022
• Molecular Formular: C7H13N3
• Molecular Mass: 139.19822
• Monoisotopic Mass: 139.11094743
• SMILES: n1(ncc(c1)C)C(CN)C
• Canonical SMILES: CC(n1cc(cn1)C)CN
• InChI: InChI=1S/C7H13N3/c1-6-4-9-10(5-6)7(2)3-8/h4-5,7H,3,8H2,1-2H3
• InChIKey: XESDWQGZKSJTMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1170137-51-5
• MDL Number: MFCD10001525

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.4687393
• LogD (pH = 7.4): -1.671675
• Log P: 0.5341185
• Molar Refractivity: 52.3712 cm^3
• Polarizability: 15.868186 Å^3
• Polar Surface Area: 43.84 Å^2