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

C23H21N3O4S — CID 46661948

IUPAC[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 5-methyl-1-phenylpyrazole-4-carboxylate
SMILESCOc1cccc(-c2nc(COC(=O)c3cnn(-c4ccccc4)c3C)cs2)c1OC
InChIInChI=1S/C23H21N3O4S/c1-15-19(12-24-26(15)17-8-5-4-6-9-17)23(27)30-13-16-14-31-22(25-16)18-10-7-11-20(28-2)21(18)29-3/h4-12,14H,13H2,1-3H3
InChIKeyPMCIEGRYEBBLPR-UHFFFAOYSA-N
MW435.51 g/mol
LogP4.68
Rot. Bonds7

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

[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 5-methyl-1-phenylpyrazole-4-carboxylate (PubChem CID 46661948) has the molecular formula C23H21N3O4S and a molecular weight of 435.51 g/mol. Its IUPAC name is [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 5-methyl-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 5-methyl-1-phenylpyrazole-4-carboxylate
PubChem CID46661948
Molecular FormulaC23H21N3O4S
Molecular Weight435.51 g/mol
Exact Mass435.13
IUPAC Name[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 5-methyl-1-phenylpyrazole-4-carboxylate
SMILESCOc1cccc(-c2nc(COC(=O)c3cnn(-c4ccccc4)c3C)cs2)c1OC
InChIInChI=1S/C23H21N3O4S/c1-15-19(12-24-26(15)17-8-5-4-6-9-17)23(27)30-13-16-14-31-22(25-16)18-10-7-11-20(28-2)21(18)29-3/h4-12,14H,13H2,1-3H3
InChIKeyPMCIEGRYEBBLPR-UHFFFAOYSA-N
XLogP4.68
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 54.68
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 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate
CID 42981226
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 2-hydroxy-5-methoxybenzoate
CID 16542545
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
CID 41388768
[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 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-methylsulfanylpyridine-3-carboxylate
CID 8765688
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-[(2-phenylacetyl)amino]acetate
CID 31273909
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-acetamido-1,3-thiazole-4-carboxylate
CID 46605080

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 5-methyl-1-phenylpyrazole-4-carboxylate?
The IUPAC name of [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 5-methyl-1-phenylpyrazole-4-carboxylate (CID 46661948) is [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 5-methyl-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 5-methyl-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 5-methyl-1-phenylpyrazole-4-carboxylate is COc1cccc(-c2nc(COC(=O)c3cnn(-c4ccccc4)c3C)cs2)c1OC.
What is the InChIKey of [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 5-methyl-1-phenylpyrazole-4-carboxylate?
The InChIKey is PMCIEGRYEBBLPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4S/c1-15-19(12-24-26(15)17-8-5-4-6-9-17)23(27)30-13-16-14-31-22(25-16)18-10-7-11-20(28-2)21(18)29-3/h4-12,14H,13H2,1-3H3.
What are the key properties of [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 5-methyl-1-phenylpyrazole-4-carboxylate?
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 5-methyl-1-phenylpyrazole-4-carboxylate has a molecular weight of 435.51 g/mol, XLogP of 4.68, 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-methyl-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 46661948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).