N-(2-chloroethyl)-3-methyl-4-nitro-1-phenyl-1H-pyrazol-5-amine

• ChemBase ID: 80230
• Molecular Formular: C12H13ClN4O2
• Molecular Mass: 280.71022
• Monoisotopic Mass: 280.07270336
• SMILES: n1(c2ccccc2)c(c(c(n1)C)[N+](=O)[O-])NCCCl
• Canonical SMILES: ClCCNc1c([N+](=O)[O-])c(nn1c1ccccc1)C
• InChI: InChI=1S/C12H13ClN4O2/c1-9-11(17(18)19)12(14-8-7-13)16(15-9)10-5-3-2-4-6-10/h2-6,14H,7-8H2,1H3
• InChIKey: BNLRKWDWJRYSFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chloroethyl)-3-methyl-4-nitro-1-phenyl-1H-pyrazol-5-amine
• IUPAC Traditional name: N-(2-chloroethyl)-5-methyl-4-nitro-2-phenylpyrazol-3-amine
• Synonyms: N5-(2-chloroethyl)-3-methyl-4-nitro-1-phenyl-1H-pyrazol-5-amine

Database IDs

• MDL Number: MFCD00829395
• PubChem SID: 162067350
• PubChem CID: 2775929

CALCULATED PROPERTIES

• Acid pKa: 18.268206
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0067623
• LogD (pH = 7.4): 3.006975
• Log P: 3.0069776
• Molar Refractivity: 75.1263 cm^3
• Polarizability: 27.71813 Å^3
• Polar Surface Area: 75.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true