6-amino-1H,7H-pyrazolo[1,5-a]pyrimidin-7-one

• ChemBase ID: 55501
• Molecular Formular: C6H6N4O
• Molecular Mass: 150.13804
• Monoisotopic Mass: 150.05416083
• SMILES: [nH]1ccc2n1c(=O)c(cn2)N
• Canonical SMILES: Nc1cnc2n(c1=O)[nH]cc2
• InChI: InChI=1S/C6H6N4O/c7-4-3-8-5-1-2-9-10(5)6(4)11/h1-3,9H,7H2
• InChIKey: JAHVYNKPYOEURI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-1H,7H-pyrazolo[1,5-a]pyrimidin-7-one
• IUPAC Traditional name: 6-amino-1H-pyrazolo[1,5-a]pyrimidin-7-one
• Synonyms: 6-Aminopyrazolo[1,5-a]pyrimidin-7(1H)-one dihydrochloride

Database IDs

• MDL Number: MFCD18071368
• PubChem SID: 162060264
• PubChem CID: 11522480

CALCULATED PROPERTIES

• Acid pKa: 7.2862144
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1762565
• LogD (pH = 7.4): -1.4988548
• Log P: -1.1696304
• Molar Refractivity: 50.1503 cm^3
• Polarizability: 14.114262 Å^3
• Polar Surface Area: 70.72 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false