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

C26H18FN3O3S — CID 118727576

IUPAC2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4-(4-methoxyphenyl)-1,3-thiazole-5-carboxylic acid
SMILESCOc1ccc(-c2nc(-c3cn(-c4ccccc4)nc3-c3ccc(F)cc3)sc2C(=O)O)cc1
InChIInChI=1S/C26H18FN3O3S/c1-33-20-13-9-17(10-14-20)23-24(26(31)32)34-25(28-23)21-15-30(19-5-3-2-4-6-19)29-22(21)16-7-11-18(27)12-8-16/h2-15H,1H3,(H,31,32)
InChIKeyHXDCFNYPQBESST-UHFFFAOYSA-N
MW471.51 g/mol
LogP6.18
Rot. Bonds6

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

2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4-(4-methoxyphenyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 118727576) has the molecular formula C26H18FN3O3S and a molecular weight of 471.51 g/mol. Its IUPAC name is 2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4-(4-methoxyphenyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4-(4-methoxyphenyl)-1,3-thiazole-5-carboxylic acid
PubChem CID118727576
Molecular FormulaC26H18FN3O3S
Molecular Weight471.51 g/mol
Exact Mass471.11
IUPAC Name2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4-(4-methoxyphenyl)-1,3-thiazole-5-carboxylic acid
SMILESCOc1ccc(-c2nc(-c3cn(-c4ccccc4)nc3-c3ccc(F)cc3)sc2C(=O)O)cc1
InChIInChI=1S/C26H18FN3O3S/c1-33-20-13-9-17(10-14-20)23-24(26(31)32)34-25(28-23)21-15-30(19-5-3-2-4-6-19)29-22(21)16-7-11-18(27)12-8-16/h2-15H,1H3,(H,31,32)
InChIKeyHXDCFNYPQBESST-UHFFFAOYSA-N
XLogP6.18
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.51
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(2,4-Dimethyl-1,3-thiazol-5-yl)-1-(4-fluorophenyl)pyrazol-4-yl]-6-methylchromen-4-one
CID 155541173
US20230348450, Example 18
CID 162757113
(E)-3-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-(4-fluorophenyl)pyrazol-4-yl]-1-(2-hydroxy-5-methylphenyl)prop-2-en-1-one
CID 155524343
Ethyl 2-(1,3-diphenylpyrazol-4-yl)-4-phenyl-1,3-thiazole-5-carboxylate
CID 118727551
Ethyl 2-(1,3-diphenylpyrazol-4-yl)-4-(4-methoxyphenyl)-1,3-thiazole-5-carboxylate
CID 118727552
Ethyl 2-(1,3-diphenylpyrazol-4-yl)-4-(4-fluorophenyl)-1,3-thiazole-5-carboxylate
CID 118727553
Ethyl 2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-4-phenyl-1,3-thiazole-5-carboxylate
CID 118727555
Ethyl 4-(4-methoxyphenyl)-2-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,3-thiazole-5-carboxylate
CID 118727556
Ethyl 4-(4-fluorophenyl)-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,3-thiazole-5-carboxylate
CID 118727557
Ethyl 4-(4-chlorophenyl)-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,3-thiazole-5-carboxylate
CID 118727558
Ethyl 2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4-phenyl-1,3-thiazole-5-carboxylate
CID 118727559
Ethyl 2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4-(4-methoxyphenyl)-1,3-thiazole-5-carboxylate
CID 118727560

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4-(4-methoxyphenyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4-(4-methoxyphenyl)-1,3-thiazole-5-carboxylic acid (CID 118727576) is 2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4-(4-methoxyphenyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4-(4-methoxyphenyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4-(4-methoxyphenyl)-1,3-thiazole-5-carboxylic acid is COc1ccc(-c2nc(-c3cn(-c4ccccc4)nc3-c3ccc(F)cc3)sc2C(=O)O)cc1.
What is the InChIKey of 2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4-(4-methoxyphenyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is HXDCFNYPQBESST-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18FN3O3S/c1-33-20-13-9-17(10-14-20)23-24(26(31)32)34-25(28-23)21-15-30(19-5-3-2-4-6-19)29-22(21)16-7-11-18(27)12-8-16/h2-15H,1H3,(H,31,32).
What are the key properties of 2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4-(4-methoxyphenyl)-1,3-thiazole-5-carboxylic acid?
2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4-(4-methoxyphenyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 471.51 g/mol, XLogP of 6.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4-(4-methoxyphenyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 118727576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).