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

C13H12FN3O3 — CID 110472493

IUPACethyl 5-[(3-fluorobenzoyl)amino]-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1NC(=O)c1cccc(F)c1
InChIInChI=1S/C13H12FN3O3/c1-2-20-13(19)10-7-15-17-11(10)16-12(18)8-4-3-5-9(14)6-8/h3-7H,2H2,1H3,(H2,15,16,17,18)
InChIKeyLZDNJKLQSZHCMS-UHFFFAOYSA-N
MW277.25 g/mol
LogP1.98
Rot. Bonds4

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

ethyl 5-[(3-fluorobenzoyl)amino]-1H-pyrazole-4-carboxylate (PubChem CID 110472493) has the molecular formula C13H12FN3O3 and a molecular weight of 277.25 g/mol. Its IUPAC name is ethyl 5-[(3-fluorobenzoyl)amino]-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(3-fluorobenzoyl)amino]-1H-pyrazole-4-carboxylate
PubChem CID110472493
Molecular FormulaC13H12FN3O3
Molecular Weight277.25 g/mol
Exact Mass277.09
IUPAC Nameethyl 5-[(3-fluorobenzoyl)amino]-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1NC(=O)c1cccc(F)c1
InChIInChI=1S/C13H12FN3O3/c1-2-20-13(19)10-7-15-17-11(10)16-12(18)8-4-3-5-9(14)6-8/h3-7H,2H2,1H3,(H2,15,16,17,18)
InChIKeyLZDNJKLQSZHCMS-UHFFFAOYSA-N
XLogP1.98
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.25
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 5-amino-1-benzoylpyrazole-4-carboxylate
CID 801218
methyl 3-amino-1-(2-fluorobenzoyl)-1H-pyrazole-4-carboxylate
CID 3237934
Ethyl 5-(2-fluorobenzamido)-1-phenyl-1H-pyrazole-4-carboxylate
CID 1240922
2,6-Difluoro-N-(1H-pyrazol-3-yl)benzamide
CID 59547942
ethyl 3-amino-5-[(4-fluorobenzoyl)amino]-1H-pyrazole-4-carboxylate
CID 809349
N-(1H-pyrazol-5-yl)-4-(2,2,2-trifluoroethoxymethyl)benzamide
CID 47835393
3,5-difluoro-N-[4-(N'-hydroxycarbamimidoyl)-1H-pyrazol-5-yl]benzamide
CID 136286108
Ethyl 5-amino-1-[4-(trifluoromethyl)benzoyl]pyrazole-4-carboxylate
CID 2814970
ethyl 5-{[(3-fluorophenyl)carbonyl]amino}-1-phenyl-1H-pyrazole-4-carboxylate
CID 2894724
Methyl 3-amino-1-(4-fluorobenzoyl)pyrazole-4-carboxylate
CID 4227573
ethyl 1-(2,2,2-trifluoroethyl)-5-{[3-(trifluoromethyl)benzoyl]amino}-1H-pyrazole-4-carboxylate
CID 56697523
2-fluoro-3-methyl-N-(1H-pyrazol-5-yl)benzamide
CID 80711085

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(3-fluorobenzoyl)amino]-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[(3-fluorobenzoyl)amino]-1H-pyrazole-4-carboxylate (CID 110472493) is ethyl 5-[(3-fluorobenzoyl)amino]-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[(3-fluorobenzoyl)amino]-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[(3-fluorobenzoyl)amino]-1H-pyrazole-4-carboxylate is CCOC(=O)c1cn[nH]c1NC(=O)c1cccc(F)c1.
What is the InChIKey of ethyl 5-[(3-fluorobenzoyl)amino]-1H-pyrazole-4-carboxylate?
The InChIKey is LZDNJKLQSZHCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O3/c1-2-20-13(19)10-7-15-17-11(10)16-12(18)8-4-3-5-9(14)6-8/h3-7H,2H2,1H3,(H2,15,16,17,18).
What are the key properties of ethyl 5-[(3-fluorobenzoyl)amino]-1H-pyrazole-4-carboxylate?
ethyl 5-[(3-fluorobenzoyl)amino]-1H-pyrazole-4-carboxylate has a molecular weight of 277.25 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(3-fluorobenzoyl)amino]-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 110472493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).