ethyl 2-[[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C23H18ClFN4O3S — CID 45276934

IUPACethyl 2-[[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2cc(-c3ccc(Cl)cc3)n(-c3ccc(F)cc3)n2)nc1C
InChIInChI=1S/C23H18ClFN4O3S/c1-3-32-22(31)20-13(2)26-23(33-20)27-21(30)18-12-19(14-4-6-15(24)7-5-14)29(28-18)17-10-8-16(25)9-11-17/h4-12H,3H2,1-2H3,(H,26,27,30)
InChIKeyZMXPRFHFDOGECV-UHFFFAOYSA-N
MW484.94 g/mol
LogP5.53
Rot. Bonds6

About ethyl 2-[[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 45276934) has the molecular formula C23H18ClFN4O3S and a molecular weight of 484.94 g/mol. Its IUPAC name is ethyl 2-[[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID45276934
Molecular FormulaC23H18ClFN4O3S
Molecular Weight484.94 g/mol
Exact Mass484.08
IUPAC Nameethyl 2-[[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2cc(-c3ccc(Cl)cc3)n(-c3ccc(F)cc3)n2)nc1C
InChIInChI=1S/C23H18ClFN4O3S/c1-3-32-22(31)20-13(2)26-23(33-20)27-21(30)18-12-19(14-4-6-15(24)7-5-14)29(28-18)17-10-8-16(25)9-11-17/h4-12H,3H2,1-2H3,(H,26,27,30)
InChIKeyZMXPRFHFDOGECV-UHFFFAOYSA-N
XLogP5.53
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.94
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate with MolForge

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Related Compounds

ethyl 1-(4-fluorophenyl)-5-phenylpyrazole-3-carboxylate
CID 11370315
ethyl 2-[(5-chloro-2-methoxybenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 1366564
ethyl 1-(4-fluorophenyl)-5-[4-(2-oxoethylamino)phenyl]pyrazole-3-carboxylate
CID 19886165
ethyl 5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate;methyl 5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate
CID 158834534
ethyl 2-[(6-chloro-4-oxo-1H-quinoline-3-carbonyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 17016505
ethyl 2-[[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 16557369
ethyl 5-(4-chlorophenyl)-1-[4-(3-methylbutylcarbamoyl)phenyl]pyrazole-3-carboxylate
CID 46083143
methyl 2-[[1-(3-chlorophenyl)-5-(furan-2-yl)pyrazole-3-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55519428
ethyl 2-[(4-fluorobenzoyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 2282070
ethyl 2-[(4-chlorobenzoyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 2281451
ethyl 2-[[2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 16616979
N-(4-ethylphenyl)-1-(4-fluorophenyl)-5-pyridin-4-ylpyrazole-3-carboxamide
CID 53067889

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 45276934) is ethyl 2-[[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)c2cc(-c3ccc(Cl)cc3)n(-c3ccc(F)cc3)n2)nc1C.
What is the InChIKey of ethyl 2-[[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is ZMXPRFHFDOGECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClFN4O3S/c1-3-32-22(31)20-13(2)26-23(33-20)27-21(30)18-12-19(14-4-6-15(24)7-5-14)29(28-18)17-10-8-16(25)9-11-17/h4-12H,3H2,1-2H3,(H,26,27,30).
What are the key properties of ethyl 2-[[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 484.94 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 45276934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).