methyl 5-(3-aminophenyl)-1H-pyrazole-3-carboxylate

• ChemBase ID: 73646
• Molecular Formular: C11H11N3O2
• Molecular Mass: 217.22394
• Monoisotopic Mass: 217.08512661
• SMILES: n1c(cc(c2cccc(c2)N)[nH]1)C(=O)OC
• Canonical SMILES: COC(=O)c1n[nH]c(c1)c1cccc(c1)N
• InChI: InChI=1S/C11H11N3O2/c1-16-11(15)10-6-9(13-14-10)7-3-2-4-8(12)5-7/h2-6H,12H2,1H3,(H,13,14)
• InChIKey: SJUBOEHIQCIKMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(3-aminophenyl)-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: methyl 5-(3-aminophenyl)-1H-pyrazole-3-carboxylate
• Synonyms: 3-[3-(Methoxycarbonyl)-1H-pyrazol-5-yl]aniline; Methyl 5-(3-aminophenyl)-1H-pyrazole-3-carboxylate

Database IDs

• CAS Number: 1029104-49-1
• MDL Number: MFCD06245488
• PubChem SID: 162038565
• PubChem CID: 2771811

CALCULATED PROPERTIES

• Acid pKa: 9.288813
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1970241
• LogD (pH = 7.4): 1.1995196
• Log P: 1.2050576
• Molar Refractivity: 61.1128 cm^3
• Polarizability: 23.648964 Å^3
• Polar Surface Area: 81.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant