5-chloro-1,3-dimethyl-4-(pyrrolidin-2-yl)-1H-pyrazole

• ChemBase ID: 271410
• Molecular Formular: C9H14ClN3
• Molecular Mass: 199.68056
• Monoisotopic Mass: 199.08762514
• SMILES: c1(c(n(nc1C)C)Cl)C1NCCC1
• Canonical SMILES: Cc1nn(c(c1C1CCCN1)Cl)C
• InChI: InChI=1S/C9H14ClN3/c1-6-8(7-4-3-5-11-7)9(10)13(2)12-6/h7,11H,3-5H2,1-2H3
• InChIKey: HNVLVORHMBKFKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1,3-dimethyl-4-(pyrrolidin-2-yl)-1H-pyrazole
• IUPAC Traditional name: 5-chloro-1,3-dimethyl-4-(pyrrolidin-2-yl)pyrazole
• Synonyms: 5-chloro-1,3-dimethyl-4-(pyrrolidin-2-yl)-1H-pyrazole

Database IDs

• MDL Number: MFCD22196664
• PubChem SID: 164327320
• PubChem CID: 71758738

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.2747893
• LogD (pH = 7.4): -1.0762792
• Log P: 0.87544477
• Molar Refractivity: 64.818 cm^3
• Polarizability: 20.735447 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.074

Product Information

• Purity: 95%