3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 118690
• Molecular Formular: C9H9N3O2
• Molecular Mass: 191.18666
• Monoisotopic Mass: 191.06947654
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)O
• Canonical SMILES: OC(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C9H9N3O2/c1-12-4-2-3-8(12)6-5-7(9(13)14)11-10-6/h2-5H,1H3,(H,10,11)(H,13,14)
• InChIKey: ABCWEWNWAYDITM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carboxylic acid
• Synonyms: 3-(1-Methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxylic acid; 3-(1-Methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxylic acid

Database IDs

• CAS Number: 909858-38-4
• MDL Number: MFCD18433872; MFCD06010512
• PubChem SID: 162098675
• PubChem CID: 644947

CALCULATED PROPERTIES

• Acid pKa: 3.4862876
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.89574075
• LogD (pH = 7.4): -2.2683444
• Log P: 1.1116508
• Molar Refractivity: 51.1763 cm^3
• Polarizability: 19.887638 Å^3
• Polar Surface Area: 70.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.57953

Product Information

• Purity: 95+%
• Empirical Formula (Hill Notation): C9H9N3O2

DETAILS

Sigma Aldrich - CBR00230

Other Notes
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Legal Information
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