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

• ChemBase ID: 13185
• Molecular Formular: C7H13N3
• Molecular Mass: 139.19822
• Monoisotopic Mass: 139.11094743
• SMILES: c1c(nn(c1)CCCN)C
• Canonical SMILES: Cc1ccn(n1)CCCN
• InChI: InChI=1S/C7H13N3/c1-7-3-6-10(9-7)5-2-4-8/h3,6H,2,4-5,8H2,1H3
• InChIKey: CRXPPSOPUXNVOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 62821-91-4
• MDL Number: MFCD03194398
• PubChem SID: 160976492
• PubChem CID: 3375519

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.2314947
• LogD (pH = 7.4): -2.869456
• Log P: -0.20454803
• Molar Refractivity: 52.3681 cm^3
• Polarizability: 15.865726 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false