5-chloro-3-methyl-1-(2-methylpropyl)-4-(pyrrolidin-2-yl)-1H-pyrazole

• ChemBase ID: 238229
• Molecular Formular: C12H20ClN3
• Molecular Mass: 241.7603
• Monoisotopic Mass: 241.13457534
• SMILES: n1(c(c(c(n1)C)C1NCCC1)Cl)CC(C)C
• Canonical SMILES: CC(Cn1nc(c(c1Cl)C1CCCN1)C)C
• InChI: InChI=1S/C12H20ClN3/c1-8(2)7-16-12(13)11(9(3)15-16)10-5-4-6-14-10/h8,10,14H,4-7H2,1-3H3
• InChIKey: HZRKIQZSTBBORH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22375355
• PubChem SID: 164294139
• PubChem CID: 71756122

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0300292
• LogD (pH = 7.4): 0.17024697
• Log P: 2.1197479
• Molar Refractivity: 78.5622 cm^3
• Polarizability: 26.24819 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.531

Product Information

• Purity: 95%