4,5,6,7-tetrahydro-1H-indazole-3-carbohydrazide

• ChemBase ID: 57397
• Molecular Formular: C8H12N4O
• Molecular Mass: 180.20708
• Monoisotopic Mass: 180.10111102
• SMILES: C1CCc2c(C1)c(n[nH]2)C(=O)NN
• Canonical SMILES: NNC(=O)c1n[nH]c2c1CCCC2
• InChI: InChI=1S/C8H12N4O/c9-10-8(13)7-5-3-1-2-4-6(5)11-12-7/h1-4,9H2,(H,10,13)(H,11,12)
• InChIKey: PDZXELLVAZIFCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5,6,7-tetrahydro-1H-indazole-3-carbohydrazide
• IUPAC Traditional name: 4,5,6,7-tetrahydro-1H-indazole-3-carbohydrazide
• Synonyms: 4,5,6,7-Tetrahydro-1H-indazole-3-carbohydrazide

Database IDs

• CAS Number: 90434-92-7
• MDL Number: MFCD00611197
• PubChem SID: 162062160
• PubChem CID: 2202791

CALCULATED PROPERTIES

• Acid pKa: 13.227218
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.43323055
• LogD (pH = 7.4): 0.4337849
• Log P: 0.4337926
• Molar Refractivity: 50.4496 cm^3
• Polarizability: 17.931124 Å^3
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178 °C; 176 - 178°C
• Hydrophobicity(logP): 0.174

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%; 95%