4-(5-chloro-3-methyl-1H-pyrazol-1-yl)aniline

• ChemBase ID: 308764
• Molecular Formular: C10H10ClN3
• Molecular Mass: 207.6595
• Monoisotopic Mass: 207.05632502
• SMILES: n1(c(cc(n1)C)Cl)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)n1nc(cc1Cl)C
• InChI: InChI=1S/C10H10ClN3/c1-7-6-10(11)14(13-7)9-4-2-8(12)3-5-9/h2-6H,12H2,1H3
• InChIKey: VSYCWOMZFXEECG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-chloro-3-methyl-1H-pyrazol-1-yl)aniline
• IUPAC Traditional name: 4-(5-chloro-3-methylpyrazol-1-yl)aniline
• Synonyms: 4-(5-chloro-3-methyl-1H-pyrazol-1-yl)aniline

Database IDs

• CAS Number: 1020707-02-1
• MDL Number: MFCD11844609

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6267741
• LogD (pH = 7.4): 1.6798431
• Log P: 1.6805639
• Molar Refractivity: 58.5175 cm^3
• Polarizability: 22.201193 Å^3
• Polar Surface Area: 43.84 Å^2