methyl 5-[2-(methylamino)phenyl]-1H-pyrazole-3-carboxylate hydrochloride

• ChemBase ID: 289634
• Molecular Formular: C12H14ClN3O2
• Molecular Mass: 267.71146
• Monoisotopic Mass: 267.07745438
• SMILES: O=C(c1n[nH]c(c2ccccc2NC)c1)OC.Cl
• Canonical SMILES: COC(=O)c1n[nH]c(c1)c1ccccc1NC.Cl
• InChI: InChI=1S/C12H13N3O2.ClH/c1-13-9-6-4-3-5-8(9)10-7-11(15-14-10)12(16)17-2;/h3-7,13H,1-2H3,(H,14,15);1H
• InChIKey: NXBDZJIJXBYEBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[2-(methylamino)phenyl]-1H-pyrazole-3-carboxylate hydrochloride
• IUPAC Traditional name: methyl 5-[2-(methylamino)phenyl]-1H-pyrazole-3-carboxylate hydrochloride
• Synonyms: Methyl 5-(2-(methylamino)phenyl)-1H-pyrazole-3-carboxylate hydrochloride

Database IDs

• CAS Number: 1204580-90-4
• MDL Number: MFCD12963844
• PubChem SID: 180675165
• PubChem CID: 57345889

CALCULATED PROPERTIES

• Acid pKa: 9.249791
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4964827
• LogD (pH = 7.4): 1.5006874
• Log P: 1.5067617
• Molar Refractivity: 66.6062 cm^3
• Polarizability: 25.490198 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%