2-[5-(6-methoxy-3-pyridinyl)-4-methyl-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylic acid

C20H16N4O3S — CID 59179230

IUPAC2-[5-(6-methoxy-3-pyridinyl)-4-methyl-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESCOc1ccc(-c2c(C)c(-c3ccccc3)nn2-c2nc(C(=O)O)cs2)cn1
InChIInChI=1S/C20H16N4O3S/c1-12-17(13-6-4-3-5-7-13)23-24(20-22-15(11-28-20)19(25)26)18(12)14-8-9-16(27-2)21-10-14/h3-11H,1-2H3,(H,25,26)
InChIKeyCXKKYDWLRVFANW-UHFFFAOYSA-N
MW392.44 g/mol
LogP4.07
Rot. Bonds5

About 2-[5-(6-methoxy-3-pyridinyl)-4-methyl-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylic acid

2-[5-(6-methoxy-3-pyridinyl)-4-methyl-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 59179230) has the molecular formula C20H16N4O3S and a molecular weight of 392.44 g/mol. Its IUPAC name is 2-[5-(6-methoxy-3-pyridinyl)-4-methyl-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[5-(6-methoxy-3-pyridinyl)-4-methyl-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID59179230
Molecular FormulaC20H16N4O3S
Molecular Weight392.44 g/mol
Exact Mass392.09
IUPAC Name2-[5-(6-methoxy-3-pyridinyl)-4-methyl-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESCOc1ccc(-c2c(C)c(-c3ccccc3)nn2-c2nc(C(=O)O)cs2)cn1
InChIInChI=1S/C20H16N4O3S/c1-12-17(13-6-4-3-5-7-13)23-24(20-22-15(11-28-20)19(25)26)18(12)14-8-9-16(27-2)21-10-14/h3-11H,1-2H3,(H,25,26)
InChIKeyCXKKYDWLRVFANW-UHFFFAOYSA-N
XLogP4.07
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-(4-Methoxyphenyl)indazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 59179878
2-(6-Methoxy-3-phenylindazol-1-yl)-1,3-thiazole-4-carboxylic acid
CID 59179936
2-(3-(3-(pyridin-3-ylmethoxy)phenyl)-4-(4-sulfamoylbenzyl)-1H-pyrazol-1-yl)thiazole-4-carboxylic acid
CID 121457569
2-(3-(3-(pyridin-2-ylmethoxy)phenyl)-4-(4-sulfamoylbenzyl)-1H-pyrazol-1-yl)thiazole-4-carboxylic acid
CID 121457587
2-[3-Phenyl-4-(4-sulfamoylphenoxy)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 121457599
2-(3-(3-((3-methoxybenzyl)oxy)phenyl)-4-(4-sulfamoylbenzyl)-1H-pyrazol-1-yl)thiazole-4-carboxylic acid; MS (ES) 576.9 (M + H)+ LCMS RT = 1.02 min.
CID 121457817
2-[5-(4-methoxyphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 1498200
2-[3-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 1498267
2-[3-(3-Methoxyphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 164613532
1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-(2-pyridinyl)-1H-pyrazol-5-amine
CID 1474438
2-(3-(6-fluoro-3''-methoxy-[1,1''-biphenyl]-3-yl)-4-(4-sulfamoylbenzyl)-1H-pyrazol-1-yl)thiazole-4-carboxylic acid; MS (ES) 565.0 (M + H)+ LCMS RT = 1.08 min.
CID 121461604
2-(4-Methyl-3-phenyl-5-pyrimidin-5-ylpyrazol-1-yl)-1,3-thiazole-4-carboxylic acid
CID 59179309

Frequently Asked Questions

What is the IUPAC name of 2-[5-(6-methoxy-3-pyridinyl)-4-methyl-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[5-(6-methoxy-3-pyridinyl)-4-methyl-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 59179230) is 2-[5-(6-methoxy-3-pyridinyl)-4-methyl-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[5-(6-methoxy-3-pyridinyl)-4-methyl-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[5-(6-methoxy-3-pyridinyl)-4-methyl-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is COc1ccc(-c2c(C)c(-c3ccccc3)nn2-c2nc(C(=O)O)cs2)cn1.
What is the InChIKey of 2-[5-(6-methoxy-3-pyridinyl)-4-methyl-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is CXKKYDWLRVFANW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O3S/c1-12-17(13-6-4-3-5-7-13)23-24(20-22-15(11-28-20)19(25)26)18(12)14-8-9-16(27-2)21-10-14/h3-11H,1-2H3,(H,25,26).
What are the key properties of 2-[5-(6-methoxy-3-pyridinyl)-4-methyl-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
2-[5-(6-methoxy-3-pyridinyl)-4-methyl-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 392.44 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(6-methoxy-3-pyridinyl)-4-methyl-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 59179230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).