3-amino-1H-pyrazole-5-carbaldehyde

• ChemBase ID: 65774
• Molecular Formular: C4H5N3O
• Molecular Mass: 111.102
• Monoisotopic Mass: 111.0432618
• SMILES: n1c(cc([nH]1)C=O)N
• Canonical SMILES: Nc1cc([nH]n1)C=O
• InChI: InChI=1S/C4H5N3O/c5-4-1-3(2-8)6-7-4/h1-2H,(H3,5,6,7)
• InChIKey: PCYBYWHIOTVZMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1H-pyrazole-5-carbaldehyde; 5-amino-1H-pyrazole-3-carbaldehyde
• IUPAC Traditional name: 5-amino-2H-pyrazole-3-carbaldehyde; 5-amino-1H-pyrazole-3-carbaldehyde
• Synonyms: 3-Amino-1H-pyrazole-5-carbaldehyde; 5-amino-1H-pyrazole-3-carbaldehyde

Database IDs

• MDL Number: MFCD21648231
• PubChem SID: 162031513
• PubChem CID: 71299182

CALCULATED PROPERTIES

• Acid pKa: 10.603502
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.07526692
• LogD (pH = 7.4): -0.07542608
• Log P: -0.075159684
• Molar Refractivity: 29.8979 cm^3
• Polarizability: 10.241762 Å^3
• Polar Surface Area: 71.77 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%; 98%