5-amino-3-(3-hydroxypropoxy)-1H-pyrazole-4-carboxamide

• ChemBase ID: 280258
• Molecular Formular: C7H12N4O3
• Molecular Mass: 200.19518
• Monoisotopic Mass: 200.09094026
• SMILES: c1(c([nH]nc1OCCCO)N)C(=O)N
• Canonical SMILES: OCCCOc1n[nH]c(c1C(=O)N)N
• InChI: InChI=1S/C7H12N4O3/c8-5-4(6(9)13)7(11-10-5)14-3-1-2-12/h12H,1-3H2,(H2,9,13)(H3,8,10,11)
• InChIKey: LVBLCVVXFVUANF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-3-(3-hydroxypropoxy)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 3-amino-5-(3-hydroxypropoxy)-2H-pyrazole-4-carboxamide
• Synonyms: 5-amino-3-(3-hydroxypropoxy)-1H-pyrazole-4-carboxamide

Database IDs

• MDL Number: MFCD09702277
• PubChem SID: 180665789
• PubChem CID: 16228912

CALCULATED PROPERTIES

• Acid pKa: 11.19207
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.1549823
• LogD (pH = 7.4): -1.1549774
• Log P: -1.1549208
• Molar Refractivity: 50.7119 cm^3
• Polarizability: 18.110235 Å^3
• Polar Surface Area: 127.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.23

Product Information

• Purity: 95%