3-(4-methyl-1H-pyrazol-1-yl)propan-1-amine

• ChemBase ID: 33349
• Molecular Formular: C7H13N3
• Molecular Mass: 139.19822
• Monoisotopic Mass: 139.11094743
• SMILES: n1n(cc(c1)C)CCCN
• Canonical SMILES: Cc1cn(nc1)CCCN
• InChI: InChI=1S/C7H13N3/c1-7-5-9-10(6-7)4-2-3-8/h5-6H,2-4,8H2,1H3
• InChIKey: SRHIOMAWWIRJCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methyl-1H-pyrazol-1-yl)propan-1-amine
• IUPAC Traditional name: 3-(4-methylpyrazol-1-yl)propan-1-amine
• Synonyms: 3-(4-methyl-1H-pyrazol-1-yl)-1-propanamine; 3-(4-Methyl-1H-pyrazol-1-yl)propan-1-amine

Database IDs

• CAS Number: 956758-69-3
• MDL Number: MFCD03419757
• PubChem SID: 160996656
• PubChem CID: 4715092

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.8484914
• LogD (pH = 7.4): -2.487393
• Log P: 0.1775032
• Molar Refractivity: 52.8178 cm^3
• Polarizability: 15.86841 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.181

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%