3-methyl-1-(naphthalen-1-ylmethyl)-5-(pyrrolidin-1-yl)-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 232896
• Molecular Formular: C20H21N3O
• Molecular Mass: 319.40024
• Monoisotopic Mass: 319.16846231
• SMILES: n1(c(c(c(n1)C)C=O)N1CCCC1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: O=Cc1c(C)nn(c1N1CCCC1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C20H21N3O/c1-15-19(14-24)20(22-11-4-5-12-22)23(21-15)13-17-9-6-8-16-7-2-3-10-18(16)17/h2-3,6-10,14H,4-5,11-13H2,1H3
• InChIKey: OPDZHVNEIAFEDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-(naphthalen-1-ylmethyl)-5-(pyrrolidin-1-yl)-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 3-methyl-1-(naphthalen-1-ylmethyl)-5-(pyrrolidin-1-yl)pyrazole-4-carbaldehyde
• Synonyms: 3-methyl-1-(1-naphthylmethyl)-5-pyrrolidin-1-yl-1H-pyrazole-4-carbaldehyde

Database IDs

• MDL Number: MFCD05263205
• PubChem SID: 164288806
• PubChem CID: 2113394

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5579681
• LogD (pH = 7.4): 3.5620089
• Log P: 3.5620606
• Molar Refractivity: 108.4226 cm^3
• Polarizability: 37.45885 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.212

Product Information

• Purity: 95%