2H,4H,6H,7H-pyrano[4,3-c]pyrazol-3-amine

• ChemBase ID: 274490
• Molecular Formular: C6H9N3O
• Molecular Mass: 139.15516
• Monoisotopic Mass: 139.07456192
• SMILES: c12c([nH]nc1CCOC2)N
• Canonical SMILES: Nc1[nH]nc2c1COCC2
• InChI: InChI=1S/C6H9N3O/c7-6-4-3-10-2-1-5(4)8-9-6/h1-3H2,(H3,7,8,9)
• InChIKey: DVNGOOLQHQHDIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H,4H,6H,7H-pyrano[4,3-c]pyrazol-3-amine
• IUPAC Traditional name: 2H,4H,6H,7H-pyrano[4,3-c]pyrazol-3-amine
• Synonyms: 2H,4H,6H,7H-pyrano[4,3-c]pyrazol-3-amine

Database IDs

• MDL Number: MFCD18250673
• PubChem SID: 164330400
• PubChem CID: 54593193

CALCULATED PROPERTIES

• LogD (pH = 5.5): -0.5264997
• LogD (pH = 7.4): -0.5168411
• Log P: -0.5167165
• Molar Refractivity: 37.998 cm^3
• Polarizability: 13.713331 Å^3
• Polar Surface Area: 63.93 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 14.070794
• H Acceptors: 3
• H Donor: 2

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.893

Product Information

• Purity: 95%