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

• ChemBase ID: 35421
• Molecular Formular: C9H17N3
• Molecular Mass: 167.25138
• Monoisotopic Mass: 167.14224756
• SMILES: n1(nc(cc1CNC)C)CCC
• Canonical SMILES: CCCn1nc(cc1CNC)C
• InChI: InChI=1S/C9H17N3/c1-4-5-12-9(7-10-3)6-8(2)11-12/h6,10H,4-5,7H2,1-3H3
• InChIKey: CZZZETWSDLXGKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(3-methyl-1-propyl-1H-pyrazol-5-yl)methyl]amine
• IUPAC Traditional name: methyl[(5-methyl-2-propylpyrazol-3-yl)methyl]amine
• Synonyms: N-methyl-1-(3-methyl-1-propyl-1H-pyrazol-5-yl)methanamine; N-Methyl-N-[(3-methyl-1-propyl-1H-pyrazol-5-yl)-methyl]amine

Database IDs

• CAS Number: 956208-04-1
• MDL Number: MFCD08277101
• PubChem SID: 160998728
• PubChem CID: 8027333

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9965128
• LogD (pH = 7.4): -0.36841285
• Log P: 0.8901563
• Molar Refractivity: 61.951 cm^3
• Polarizability: 19.54894 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false