[(3-cyclopropyl-1H-pyrazol-5-yl)methyl](methyl)amine

• ChemBase ID: 51088
• Molecular Formular: C8H13N3
• Molecular Mass: 151.20892
• Monoisotopic Mass: 151.11094743
• SMILES: c1([nH]nc(c1)CNC)C1CC1
• Canonical SMILES: CNCc1cc([nH]n1)C1CC1
• InChI: InChI=1S/C8H13N3/c1-9-5-7-4-8(11-10-7)6-2-3-6/h4,6,9H,2-3,5H2,1H3,(H,10,11)
• InChIKey: DLFXPNWNGBVXPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-cyclopropyl-1H-pyrazol-5-yl)methyl](methyl)amine; [(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amine
• IUPAC Traditional name: [(5-cyclopropyl-2H-pyrazol-3-yl)methyl](methyl)amine; [(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amine
• Synonyms: 1-(3-cyclopropyl-1H-pyrazol-5-yl)-N-methylmethanamine; 1-(5-Cyclopropyl-1H-pyrazol-3-yl)-N-methylmethanamine

Database IDs

• CAS Number: 1232136-97-8
• MDL Number: MFCD14628644
• PubChem SID: 162055851
• PubChem CID: 44236867

CALCULATED PROPERTIES

• Acid pKa: 14.255876
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.2087138
• LogD (pH = 7.4): -0.5734602
• Log P: 0.6669462
• Molar Refractivity: 44.8616 cm^3
• Polarizability: 17.055313 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false