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

C26H18FN3O3S — CID 118727573

IUPAC4-(4-fluorophenyl)-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,3-thiazole-5-carboxylic acid
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2-c2nc(-c3ccc(F)cc3)c(C(=O)O)s2)cc1
InChIInChI=1S/C26H18FN3O3S/c1-33-20-13-9-16(10-14-20)22-21(15-30(29-22)19-5-3-2-4-6-19)25-28-23(24(34-25)26(31)32)17-7-11-18(27)12-8-17/h2-15H,1H3,(H,31,32)
InChIKeyPJTSTVQBVKEBNK-UHFFFAOYSA-N
MW471.51 g/mol
LogP6.18
Rot. Bonds6

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

4-(4-fluorophenyl)-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,3-thiazole-5-carboxylic acid (PubChem CID 118727573) has the molecular formula C26H18FN3O3S and a molecular weight of 471.51 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(4-fluorophenyl)-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,3-thiazole-5-carboxylic acid
PubChem CID118727573
Molecular FormulaC26H18FN3O3S
Molecular Weight471.51 g/mol
Exact Mass471.11
IUPAC Name4-(4-fluorophenyl)-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,3-thiazole-5-carboxylic acid
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2-c2nc(-c3ccc(F)cc3)c(C(=O)O)s2)cc1
InChIInChI=1S/C26H18FN3O3S/c1-33-20-13-9-16(10-14-20)22-21(15-30(29-22)19-5-3-2-4-6-19)25-28-23(24(34-25)26(31)32)17-7-11-18(27)12-8-17/h2-15H,1H3,(H,31,32)
InChIKeyPJTSTVQBVKEBNK-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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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-(4-fluorophenyl)-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,3-thiazole-5-carboxylic acid (CID 118727573) is 4-(4-fluorophenyl)-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-(4-fluorophenyl)-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-(4-fluorophenyl)-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,3-thiazole-5-carboxylic acid is COc1ccc(-c2nn(-c3ccccc3)cc2-c2nc(-c3ccc(F)cc3)c(C(=O)O)s2)cc1.
What is the InChIKey of 4-(4-fluorophenyl)-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is PJTSTVQBVKEBNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18FN3O3S/c1-33-20-13-9-16(10-14-20)22-21(15-30(29-22)19-5-3-2-4-6-19)25-28-23(24(34-25)26(31)32)17-7-11-18(27)12-8-17/h2-15H,1H3,(H,31,32).
What are the key properties of 4-(4-fluorophenyl)-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,3-thiazole-5-carboxylic acid?
4-(4-fluorophenyl)-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-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 4-(4-fluorophenyl)-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 118727573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).