ethyl 5-amino-3-[(4-fluorobenzoyl)amino]-1H-pyrazole-4-carboxylate

C13H13FN4O3 — CID 809349

IUPACethyl 5-amino-3-[(4-fluorobenzoyl)amino]-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc(F)cc2)n[nH]c1N
InChIInChI=1S/C13H13FN4O3/c1-2-21-13(20)9-10(15)17-18-11(9)16-12(19)7-3-5-8(14)6-4-7/h3-6H,2H2,1H3,(H4,15,16,17,18,19)
InChIKeyGLCAZNHXLSAEDA-UHFFFAOYSA-N
MW292.27 g/mol
LogP1.56
Rot. Bonds4

About ethyl 5-amino-3-[(4-fluorobenzoyl)amino]-1H-pyrazole-4-carboxylate

ethyl 5-amino-3-[(4-fluorobenzoyl)amino]-1H-pyrazole-4-carboxylate (PubChem CID 809349) has the molecular formula C13H13FN4O3 and a molecular weight of 292.27 g/mol. Its IUPAC name is ethyl 5-amino-3-[(4-fluorobenzoyl)amino]-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-3-[(4-fluorobenzoyl)amino]-1H-pyrazole-4-carboxylate
PubChem CID809349
Molecular FormulaC13H13FN4O3
Molecular Weight292.27 g/mol
Exact Mass292.10
IUPAC Nameethyl 5-amino-3-[(4-fluorobenzoyl)amino]-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc(F)cc2)n[nH]c1N
InChIInChI=1S/C13H13FN4O3/c1-2-21-13(20)9-10(15)17-18-11(9)16-12(19)7-3-5-8(14)6-4-7/h3-6H,2H2,1H3,(H4,15,16,17,18,19)
InChIKeyGLCAZNHXLSAEDA-UHFFFAOYSA-N
XLogP1.56
TPSA110.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.27
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-3-[(4-fluorobenzoyl)amino]-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-3-[(4-fluorobenzoyl)amino]-1H-pyrazole-4-carboxylate (CID 809349) is ethyl 5-amino-3-[(4-fluorobenzoyl)amino]-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-3-[(4-fluorobenzoyl)amino]-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-3-[(4-fluorobenzoyl)amino]-1H-pyrazole-4-carboxylate is CCOC(=O)c1c(NC(=O)c2ccc(F)cc2)n[nH]c1N.
What is the InChIKey of ethyl 5-amino-3-[(4-fluorobenzoyl)amino]-1H-pyrazole-4-carboxylate?
The InChIKey is GLCAZNHXLSAEDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4O3/c1-2-21-13(20)9-10(15)17-18-11(9)16-12(19)7-3-5-8(14)6-4-7/h3-6H,2H2,1H3,(H4,15,16,17,18,19).
What are the key properties of ethyl 5-amino-3-[(4-fluorobenzoyl)amino]-1H-pyrazole-4-carboxylate?
ethyl 5-amino-3-[(4-fluorobenzoyl)amino]-1H-pyrazole-4-carboxylate has a molecular weight of 292.27 g/mol, XLogP of 1.56, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-3-[(4-fluorobenzoyl)amino]-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 809349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).