3-(4-chlorophenyl)-1-methyl-1H-pyrazol-5-amine

• ChemBase ID: 90775
• Molecular Formular: C10H10ClN3
• Molecular Mass: 207.6595
• Monoisotopic Mass: 207.05632502
• SMILES: n1c(c2ccc(cc2)Cl)cc(n1C)N
• Canonical SMILES: Clc1ccc(cc1)c1nn(c(c1)N)C
• InChI: InChI=1S/C10H10ClN3/c1-14-10(12)6-9(13-14)7-2-4-8(11)5-3-7/h2-6H,12H2,1H3
• InChIKey: ZSFCXTGPGSAWFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-1-methyl-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-(4-chlorophenyl)-2-methylpyrazol-3-amine
• Synonyms: 3-(4-Chlorophenyl)-1-methyl-1H-pyrazol-5-amine; 5-Amino-3-(4-chlorophenyl)-1-methyl-1H-pyrazole; 3-(4-chlorophenyl)-1-methyl-1H-pyrazol-5-amine

Database IDs

• CAS Number: 126417-82-1
• MDL Number: MFCD00084872
• PubChem SID: 162077506
• PubChem CID: 2735304

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2950432
• LogD (pH = 7.4): 2.2985466
• Log P: 2.2985914
• Molar Refractivity: 68.4841 cm^3
• Polarizability: 22.840942 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%; 98%