[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methanamine

• ChemBase ID: 25111
• Molecular Formular: C9H17N3
• Molecular Mass: 167.25138
• Monoisotopic Mass: 167.14224756
• SMILES: n1(nc(c(c1C)CN)C)C(C)C
• Canonical SMILES: NCc1c(C)nn(c1C)C(C)C
• InChI: InChI=1S/C9H17N3/c1-6(2)12-8(4)9(5-10)7(3)11-12/h6H,5,10H2,1-4H3
• InChIKey: XHIVHOMPHCAFGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methanamine
• IUPAC Traditional name: (1-isopropyl-3,5-dimethylpyrazol-4-yl)methanamine
• Synonyms: 1-(1-Isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methanamine; (1-Isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)-methylamine; 1-(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methanamine

Database IDs

• CAS Number: 1007540-98-8
• MDL Number: MFCD08691481
• PubChem SID: 160988418
• PubChem CID: 23005637

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.2953794
• LogD (pH = 7.4): -1.0453945
• Log P: 0.6311888
• Molar Refractivity: 62.3434 cm^3
• Polarizability: 19.46829 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

Product Information

• Empirical Formula (Hill Notation): C9H17N3

DETAILS

Sigma Aldrich - CBR00133

Other Notes
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Legal Information
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