[1-(propan-2-yl)-1H-pyrazol-4-yl]methanamine

• ChemBase ID: 58968
• Molecular Formular: C7H13N3
• Molecular Mass: 139.19822
• Monoisotopic Mass: 139.11094743
• SMILES: n1(ncc(c1)CN)C(C)C
• Canonical SMILES: NCc1cnn(c1)C(C)C
• InChI: InChI=1S/C7H13N3/c1-6(2)10-5-7(3-8)4-9-10/h4-6H,3,8H2,1-2H3
• InChIKey: VMNKYEWGKWZUNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(propan-2-yl)-1H-pyrazol-4-yl]methanamine
• IUPAC Traditional name: (1-isopropylpyrazol-4-yl)methanamine
• Synonyms: [(1-Isopropyl-1H-pyrazol-4-yl)methyl]amine; 1-(1-isopropyl-1H-pyrazol-4-yl)methanamine

Database IDs

• CAS Number: 936940-09-9
• MDL Number: MFCD08700560
• PubChem SID: 162063731
• PubChem CID: 23005591

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.6256535
• LogD (pH = 7.4): -1.3749365
• Log P: 0.3002573
• Molar Refractivity: 52.6022 cm^3
• Polarizability: 15.942292 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false