ethyl 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carboxylate

C24H18ClFN4O3 — CID 118497085

IUPACethyl 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(NC(=O)c2cc(-c3ccccn3)c(F)cc2Cl)n(-c2ccccc2)n1
InChIInChI=1S/C24H18ClFN4O3/c1-2-33-24(32)21-14-22(30(29-21)15-8-4-3-5-9-15)28-23(31)16-12-17(19(26)13-18(16)25)20-10-6-7-11-27-20/h3-14H,2H2,1H3,(H,28,31)
InChIKeyQTSQDGZTALAVTF-UHFFFAOYSA-N
MW464.88 g/mol
LogP5.16
Rot. Bonds6

About ethyl 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carboxylate

ethyl 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carboxylate (PubChem CID 118497085) has the molecular formula C24H18ClFN4O3 and a molecular weight of 464.88 g/mol. Its IUPAC name is ethyl 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carboxylate
PubChem CID118497085
Molecular FormulaC24H18ClFN4O3
Molecular Weight464.88 g/mol
Exact Mass464.11
IUPAC Nameethyl 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(NC(=O)c2cc(-c3ccccn3)c(F)cc2Cl)n(-c2ccccc2)n1
InChIInChI=1S/C24H18ClFN4O3/c1-2-33-24(32)21-14-22(30(29-21)15-8-4-3-5-9-15)28-23(31)16-12-17(19(26)13-18(16)25)20-10-6-7-11-27-20/h3-14H,2H2,1H3,(H,28,31)
InChIKeyQTSQDGZTALAVTF-UHFFFAOYSA-N
XLogP5.16
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.88
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxylate
CID 118497025
ethyl 5-[[5-(6-amino-2-pyridinyl)-2-chloro-4-fluorobenzoyl]amino]-1-phenylpyrazole-3-carboxylate
CID 118456303
N-[(2S)-1-aminopropan-2-yl]-5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carboxamide
CID 126963152
2-chloro-N-[3-[(3S,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]-1-phenylpyrazol-5-yl]-4-fluoro-5-pyridin-2-ylbenzamide
CID 126962830
2-[[5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carbonyl]amino]ethyl dihydrogen phosphate
CID 118497020
N-[2-[acetyl(methyl)amino]ethyl]-5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carboxamide
CID 126962840
ethyl 5-[(2-chlorobenzoyl)amino]-1-phenylpyrazole-3-carboxylate
CID 23630616
5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-(3-hydroxycyclobutyl)-1-phenylpyrazole-3-carboxamide
CID 126962740
2-chloro-N-(3-cyano-1-phenylpyrazol-5-yl)-4-fluoro-5-pyridin-2-ylbenzamide
CID 118497180
5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenyl-N-(pyrazin-2-ylmethyl)pyrazole-3-carboxamide
CID 126963097
5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-(1,3-oxazol-2-ylmethyl)-1-phenylpyrazole-3-carboxamide
CID 126962741
2-chloro-N-[3-(3-cyano-3-methylazetidine-1-carbonyl)-1-phenylpyrazol-5-yl]-4-fluoro-5-pyridin-2-ylbenzamide
CID 126962821

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carboxylate?
The IUPAC name of ethyl 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carboxylate (CID 118497085) is ethyl 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carboxylate is CCOC(=O)c1cc(NC(=O)c2cc(-c3ccccn3)c(F)cc2Cl)n(-c2ccccc2)n1.
What is the InChIKey of ethyl 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carboxylate?
The InChIKey is QTSQDGZTALAVTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClFN4O3/c1-2-33-24(32)21-14-22(30(29-21)15-8-4-3-5-9-15)28-23(31)16-12-17(19(26)13-18(16)25)20-10-6-7-11-27-20/h3-14H,2H2,1H3,(H,28,31).
What are the key properties of ethyl 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carboxylate?
ethyl 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carboxylate has a molecular weight of 464.88 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carboxylate is sourced from PubChem (CID 118497085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).