N-[(trimethyl-1H-pyrazol-4-yl)methyl]cyclopropanamine

• ChemBase ID: 18343
• Molecular Formular: C10H17N3
• Molecular Mass: 179.26208
• Monoisotopic Mass: 179.14224756
• SMILES: c1(c(n(nc1C)C)C)CNC1CC1
• Canonical SMILES: Cc1nn(c(c1CNC1CC1)C)C
• InChI: InChI=1S/C10H17N3/c1-7-10(6-11-9-4-5-9)8(2)13(3)12-7/h9,11H,4-6H2,1-3H3
• InChIKey: GYYTUCAIROQKGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(trimethyl-1H-pyrazol-4-yl)methyl]cyclopropanamine
• IUPAC Traditional name: N-[(trimethylpyrazol-4-yl)methyl]cyclopropanamine
• Synonyms: Cyclopropyl-(1,3,5-trimethyl-1H-pyrazol-4-ylmethyl)-amine; N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]cyclopropanamine

Database IDs

• CAS Number: 880361-70-6
• MDL Number: MFCD05864528
• PubChem SID: 160981650
• PubChem CID: 6484256

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.2576942
• LogD (pH = 7.4): -0.7501673
• Log P: 0.75595075
• Molar Refractivity: 65.1618 cm^3
• Polarizability: 20.580223 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false