2-(1,3-diphenylpyrazol-4-yl)-4-(4-methoxyphenyl)-1,3-thiazole-5-carboxylic acid

C26H19N3O3S — CID 118727568

IUPAC2-(1,3-diphenylpyrazol-4-yl)-4-(4-methoxyphenyl)-1,3-thiazole-5-carboxylic acid
SMILESCOc1ccc(-c2nc(-c3cn(-c4ccccc4)nc3-c3ccccc3)sc2C(=O)O)cc1
InChIInChI=1S/C26H19N3O3S/c1-32-20-14-12-18(13-15-20)23-24(26(30)31)33-25(27-23)21-16-29(19-10-6-3-7-11-19)28-22(21)17-8-4-2-5-9-17/h2-16H,1H3,(H,30,31)
InChIKeyYEGMQUZPLGLTEV-UHFFFAOYSA-N
MW453.52 g/mol
LogP6.04
Rot. Bonds6

About 2-(1,3-diphenylpyrazol-4-yl)-4-(4-methoxyphenyl)-1,3-thiazole-5-carboxylic acid

2-(1,3-diphenylpyrazol-4-yl)-4-(4-methoxyphenyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 118727568) has the molecular formula C26H19N3O3S and a molecular weight of 453.52 g/mol. Its IUPAC name is 2-(1,3-diphenylpyrazol-4-yl)-4-(4-methoxyphenyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(1,3-diphenylpyrazol-4-yl)-4-(4-methoxyphenyl)-1,3-thiazole-5-carboxylic acid
PubChem CID118727568
Molecular FormulaC26H19N3O3S
Molecular Weight453.52 g/mol
Exact Mass453.11
IUPAC Name2-(1,3-diphenylpyrazol-4-yl)-4-(4-methoxyphenyl)-1,3-thiazole-5-carboxylic acid
SMILESCOc1ccc(-c2nc(-c3cn(-c4ccccc4)nc3-c3ccccc3)sc2C(=O)O)cc1
InChIInChI=1S/C26H19N3O3S/c1-32-20-14-12-18(13-15-20)23-24(26(30)31)33-25(27-23)21-16-29(19-10-6-3-7-11-19)28-22(21)17-8-4-2-5-9-17/h2-16H,1H3,(H,30,31)
InChIKeyYEGMQUZPLGLTEV-UHFFFAOYSA-N
XLogP6.04
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.52
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-diphenylpyrazol-4-yl)-4-(4-methoxyphenyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(1,3-diphenylpyrazol-4-yl)-4-(4-methoxyphenyl)-1,3-thiazole-5-carboxylic acid (CID 118727568) is 2-(1,3-diphenylpyrazol-4-yl)-4-(4-methoxyphenyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(1,3-diphenylpyrazol-4-yl)-4-(4-methoxyphenyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(1,3-diphenylpyrazol-4-yl)-4-(4-methoxyphenyl)-1,3-thiazole-5-carboxylic acid is COc1ccc(-c2nc(-c3cn(-c4ccccc4)nc3-c3ccccc3)sc2C(=O)O)cc1.
What is the InChIKey of 2-(1,3-diphenylpyrazol-4-yl)-4-(4-methoxyphenyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is YEGMQUZPLGLTEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N3O3S/c1-32-20-14-12-18(13-15-20)23-24(26(30)31)33-25(27-23)21-16-29(19-10-6-3-7-11-19)28-22(21)17-8-4-2-5-9-17/h2-16H,1H3,(H,30,31).
What are the key properties of 2-(1,3-diphenylpyrazol-4-yl)-4-(4-methoxyphenyl)-1,3-thiazole-5-carboxylic acid?
2-(1,3-diphenylpyrazol-4-yl)-4-(4-methoxyphenyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 453.52 g/mol, XLogP of 6.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-diphenylpyrazol-4-yl)-4-(4-methoxyphenyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 118727568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).