4-methyl-1-(pyrrolidin-2-ylmethyl)-1H-pyrazole

• ChemBase ID: 271399
• Molecular Formular: C9H15N3
• Molecular Mass: 165.2355
• Monoisotopic Mass: 165.1265975
• SMILES: n1(ncc(c1)C)CC1NCCC1
• Canonical SMILES: Cc1cnn(c1)CC1CCCN1
• InChI: InChI=1S/C9H15N3/c1-8-5-11-12(6-8)7-9-3-2-4-10-9/h5-6,9-10H,2-4,7H2,1H3
• InChIKey: HXOWPAAOYNLRFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1-(pyrrolidin-2-ylmethyl)-1H-pyrazole
• IUPAC Traditional name: 4-methyl-1-(pyrrolidin-2-ylmethyl)pyrazole
• Synonyms: 4-methyl-1-(pyrrolidin-2-ylmethyl)-1H-pyrazole

Database IDs

• MDL Number: MFCD16075780
• PubChem SID: 164327309
• PubChem CID: 54592630

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.2224865
• LogD (pH = 7.4): -1.9908239
• Log P: 1.0156884
• Molar Refractivity: 59.9382 cm^3
• Polarizability: 18.823307 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.717

Product Information

• Purity: 95%