1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C15H10F3N3O3S — CID 1488490

IUPAC1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCOc1ccc(-c2csc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)cc1
InChIInChI=1S/C15H10F3N3O3S/c1-24-9-4-2-8(3-5-9)11-7-25-14(20-11)21-12(15(16,17)18)10(6-19-21)13(22)23/h2-7H,1H3,(H,22,23)
InChIKeyQKNWCKIISBFDQN-UHFFFAOYSA-N
MW369.32 g/mol
LogP3.72
Rot. Bonds4

About 1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 1488490) has the molecular formula C15H10F3N3O3S and a molecular weight of 369.32 g/mol. Its IUPAC name is 1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID1488490
Molecular FormulaC15H10F3N3O3S
Molecular Weight369.32 g/mol
Exact Mass369.04
IUPAC Name1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCOc1ccc(-c2csc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)cc1
InChIInChI=1S/C15H10F3N3O3S/c1-24-9-4-2-8(3-5-9)11-7-25-14(20-11)21-12(15(16,17)18)10(6-19-21)13(22)23/h2-7H,1H3,(H,22,23)
InChIKeyQKNWCKIISBFDQN-UHFFFAOYSA-N
XLogP3.72
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.32
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 1488490) is 1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is COc1ccc(-c2csc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)cc1.
What is the InChIKey of 1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is QKNWCKIISBFDQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3N3O3S/c1-24-9-4-2-8(3-5-9)11-7-25-14(20-11)21-12(15(16,17)18)10(6-19-21)13(22)23/h2-7H,1H3,(H,22,23).
What are the key properties of 1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 369.32 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 1488490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).