(1-propyl-1H-pyrazol-4-yl)methanamine

• ChemBase ID: 57556
• Molecular Formular: C7H13N3
• Molecular Mass: 139.19822
• Monoisotopic Mass: 139.11094743
• SMILES: n1(ncc(c1)CN)CCC
• Canonical SMILES: CCCn1ncc(c1)CN
• InChI: InChI=1S/C7H13N3/c1-2-3-10-6-7(4-8)5-9-10/h5-6H,2-4,8H2,1H3
• InChIKey: VEDJQINYVJOHTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-propyl-1H-pyrazol-4-yl)methanamine
• IUPAC Traditional name: (1-propylpyrazol-4-yl)methanamine
• Synonyms: [(1-Propyl-1H-pyrazol-4-yl)methyl]amine; 1-(1-propyl-1H-pyrazol-4-yl)methanamine

Database IDs

• CAS Number: 1006333-36-3
• MDL Number: MFCD04970262
• PubChem SID: 162062319
• PubChem CID: 19576763

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.520309
• LogD (pH = 7.4): -1.2715735
• Log P: 0.40620467
• Molar Refractivity: 52.7074 cm^3
• Polarizability: 15.942439 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