3-methyl-1-propyl-1H-pyrazole

• ChemBase ID: 122257
• Molecular Formular: C7H12N2
• Molecular Mass: 124.18358
• Monoisotopic Mass: 124.10004839
• SMILES: n1n(ccc1C)CCC
• Canonical SMILES: CCCn1ccc(n1)C
• InChI: InChI=1S/C7H12N2/c1-3-5-9-6-4-7(2)8-9/h4,6H,3,5H2,1-2H3
• InChIKey: WQJIUWZNPQTHSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-propyl-1H-pyrazole
• IUPAC Traditional name: 3-methyl-1-propylpyrazole
• Synonyms: 3-methyl-1-propyl-1H-pyrazole

Database IDs

• PubChem SID: 162216610
• PubChem CID: 16394851

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4107196
• LogD (pH = 7.4): 1.4117926
• Log P: 1.4118063
• Molar Refractivity: 48.8255 cm^3
• Polarizability: 14.339682 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true