methyl[3-(1H-pyrazol-4-yl)propyl]amine

• ChemBase ID: 57226
• Molecular Formular: C7H13N3
• Molecular Mass: 139.19822
• Monoisotopic Mass: 139.11094743
• SMILES: [nH]1ncc(c1)CCCNC
• Canonical SMILES: CNCCCc1c[nH]nc1
• InChI: InChI=1S/C7H13N3/c1-8-4-2-3-7-5-9-10-6-7/h5-6,8H,2-4H2,1H3,(H,9,10)
• InChIKey: YWYRBSKJUUSZOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[3-(1H-pyrazol-4-yl)propyl]amine
• IUPAC Traditional name: methyl[3-(1H-pyrazol-4-yl)propyl]amine
• Synonyms: N-Methyl-3-(1H-pyrazol-4-yl)propan-1-amine

Database IDs

• MDL Number: MFCD08572196
• PubChem SID: 162061989
• PubChem CID: 16640597

CALCULATED PROPERTIES

• Acid pKa: 15.65457
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.6580274
• LogD (pH = 7.4): -2.092065
• Log P: 0.5690085
• Molar Refractivity: 42.3494 cm^3
• Polarizability: 15.949168 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false