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

C18H16ClFN4O3S — CID 55486747

IUPACethyl 2-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NC(=O)c2c(C)nn(Cc3ccc(F)cc3)c2Cl)n1
InChIInChI=1S/C18H16ClFN4O3S/c1-3-27-17(26)13-9-28-18(21-13)22-16(25)14-10(2)23-24(15(14)19)8-11-4-6-12(20)7-5-11/h4-7,9H,3,8H2,1-2H3,(H,21,22,25)
InChIKeyJLAWXTBSQHMJMK-UHFFFAOYSA-N
MW422.87 g/mol
LogP3.92
Rot. Bonds6

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

ethyl 2-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate (PubChem CID 55486747) has the molecular formula C18H16ClFN4O3S and a molecular weight of 422.87 g/mol. Its IUPAC name is ethyl 2-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate
PubChem CID55486747
Molecular FormulaC18H16ClFN4O3S
Molecular Weight422.87 g/mol
Exact Mass422.06
IUPAC Nameethyl 2-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NC(=O)c2c(C)nn(Cc3ccc(F)cc3)c2Cl)n1
InChIInChI=1S/C18H16ClFN4O3S/c1-3-27-17(26)13-9-28-18(21-13)22-16(25)14-10(2)23-24(15(14)19)8-11-4-6-12(20)7-5-11/h4-7,9H,3,8H2,1-2H3,(H,21,22,25)
InChIKeyJLAWXTBSQHMJMK-UHFFFAOYSA-N
XLogP3.92
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.87
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

Ethyl 1-benzyl-3-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]pyrazole-5-carboxylate
CID 46220952
Ethyl 5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1-prop-2-enylpyrazole-3-carboxylate
CID 46220735
Ethyl 2-[[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-4-methyl-thiazole-5-carboxylate
CID 45276934
[1-Oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 3302932
ethyl 2-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-ethylamino]-1,3-thiazole-4-carboxylate
CID 58810425
N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-1-(2-methoxyethyl)-N,3,5-trimethylpyrazole-4-carboxamide
CID 87095071
5-chloro-N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N,1,3-trimethylpyrazole-4-carboxamide
CID 87095220
ethyl 2-[5-(4-chlorophenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazole-4-carboxylate
CID 1498254
ethyl 2-[5-(acetylamino)-3-(4-fluorophenyl)-1H-pyrazol-1-yl]-1,3-thiazole-4-carboxylate
CID 1498332
ethyl 2-{5-[(chloroacetyl)amino]-3-(4-fluorophenyl)-1H-pyrazol-1-yl}-1,3-thiazole-4-carboxylate
CID 4873491
N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide
CID 17569786
1-benzyl-5-chloro-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-3-methylpyrazole-4-carboxamide
CID 24399960

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate (CID 55486747) is ethyl 2-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(NC(=O)c2c(C)nn(Cc3ccc(F)cc3)c2Cl)n1.
What is the InChIKey of ethyl 2-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate?
The InChIKey is JLAWXTBSQHMJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN4O3S/c1-3-27-17(26)13-9-28-18(21-13)22-16(25)14-10(2)23-24(15(14)19)8-11-4-6-12(20)7-5-11/h4-7,9H,3,8H2,1-2H3,(H,21,22,25).
What are the key properties of ethyl 2-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate?
ethyl 2-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate has a molecular weight of 422.87 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 55486747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).