[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate

C23H19ClFN3O4S — CID 41388768

IUPAC[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
SMILESCOc1cccc(-c2nc(COC(=O)c3c(C)nn(-c4ccc(F)cc4)c3Cl)cs2)c1OC
InChIInChI=1S/C23H19ClFN3O4S/c1-13-19(21(24)28(27-13)16-9-7-14(25)8-10-16)23(29)32-11-15-12-33-22(26-15)17-5-4-6-18(30-2)20(17)31-3/h4-10,12H,11H2,1-3H3
InChIKeyFWAOOBUSFNDJSX-UHFFFAOYSA-N
MW487.94 g/mol
LogP5.47
Rot. Bonds7

About [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate

[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate (PubChem CID 41388768) has the molecular formula C23H19ClFN3O4S and a molecular weight of 487.94 g/mol. Its IUPAC name is [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
PubChem CID41388768
Molecular FormulaC23H19ClFN3O4S
Molecular Weight487.94 g/mol
Exact Mass487.08
IUPAC Name[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
SMILESCOc1cccc(-c2nc(COC(=O)c3c(C)nn(-c4ccc(F)cc4)c3Cl)cs2)c1OC
InChIInChI=1S/C23H19ClFN3O4S/c1-13-19(21(24)28(27-13)16-9-7-14(25)8-10-16)23(29)32-11-15-12-33-22(26-15)17-5-4-6-18(30-2)20(17)31-3/h4-10,12H,11H2,1-3H3
InChIKeyFWAOOBUSFNDJSX-UHFFFAOYSA-N
XLogP5.47
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.94
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-chlorobenzoate
CID 7775955
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 5-methyl-1-phenylpyrazole-4-carboxylate
CID 46661948
4-O-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 41089254
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 4-carbamoylbenzoate
CID 30799981
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 4-formylbenzoate
CID 7670150
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 1-methylpyrrole-2-carboxylate
CID 7229069
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-hydroxy-5-methoxybenzoate
CID 16542545
(3-methylphenyl)methyl 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
CID 18225000
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl quinoline-2-carboxylate
CID 7813128
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-methylsulfanylpyridine-3-carboxylate
CID 8765688
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
CID 41225922
(2-methoxyphenyl)methyl 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 8576204

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate?
The IUPAC name of [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate (CID 41388768) is [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate.
What is the SMILES notation for [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate?
The canonical SMILES for [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate is COc1cccc(-c2nc(COC(=O)c3c(C)nn(-c4ccc(F)cc4)c3Cl)cs2)c1OC.
What is the InChIKey of [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate?
The InChIKey is FWAOOBUSFNDJSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFN3O4S/c1-13-19(21(24)28(27-13)16-9-7-14(25)8-10-16)23(29)32-11-15-12-33-22(26-15)17-5-4-6-18(30-2)20(17)31-3/h4-10,12H,11H2,1-3H3.
What are the key properties of [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate?
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate has a molecular weight of 487.94 g/mol, XLogP of 5.47, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate is sourced from PubChem (CID 41388768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).