2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-4-phenyl-1,3-thiazole-5-carboxylic acid

C26H19N3O3S — CID 118727571

IUPAC2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-4-phenyl-1,3-thiazole-5-carboxylic acid
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2-c2nc(-c3ccccc3)c(C(=O)O)s2)cc1
InChIInChI=1S/C26H19N3O3S/c1-32-20-14-12-18(13-15-20)22-21(16-29(28-22)19-10-6-3-7-11-19)25-27-23(24(33-25)26(30)31)17-8-4-2-5-9-17/h2-16H,1H3,(H,30,31)
InChIKeyCPLVNKVXIWYFFZ-UHFFFAOYSA-N
MW453.52 g/mol
LogP6.04
Rot. Bonds6

About 2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-4-phenyl-1,3-thiazole-5-carboxylic acid

2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-4-phenyl-1,3-thiazole-5-carboxylic acid (PubChem CID 118727571) has the molecular formula C26H19N3O3S and a molecular weight of 453.52 g/mol. Its IUPAC name is 2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-4-phenyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-4-phenyl-1,3-thiazole-5-carboxylic acid
PubChem CID118727571
Molecular FormulaC26H19N3O3S
Molecular Weight453.52 g/mol
Exact Mass453.11
IUPAC Name2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-4-phenyl-1,3-thiazole-5-carboxylic acid
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2-c2nc(-c3ccccc3)c(C(=O)O)s2)cc1
InChIInChI=1S/C26H19N3O3S/c1-32-20-14-12-18(13-15-20)22-21(16-29(28-22)19-10-6-3-7-11-19)25-27-23(24(33-25)26(30)31)17-8-4-2-5-9-17/h2-16H,1H3,(H,30,31)
InChIKeyCPLVNKVXIWYFFZ-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-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-4-phenyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-4-phenyl-1,3-thiazole-5-carboxylic acid (CID 118727571) is 2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-4-phenyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-4-phenyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-4-phenyl-1,3-thiazole-5-carboxylic acid is COc1ccc(-c2nn(-c3ccccc3)cc2-c2nc(-c3ccccc3)c(C(=O)O)s2)cc1.
What is the InChIKey of 2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-4-phenyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is CPLVNKVXIWYFFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N3O3S/c1-32-20-14-12-18(13-15-20)22-21(16-29(28-22)19-10-6-3-7-11-19)25-27-23(24(33-25)26(30)31)17-8-4-2-5-9-17/h2-16H,1H3,(H,30,31).
What are the key properties of 2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-4-phenyl-1,3-thiazole-5-carboxylic acid?
2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-4-phenyl-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-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-4-phenyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 118727571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).