1-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid

C15H9ClF3N3O2S — CID 66939562

IUPAC1-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(Cc2nc(-c3ccc(Cl)c(C(F)(F)F)c3)cs2)c1
InChIInChI=1S/C15H9ClF3N3O2S/c16-11-2-1-8(3-10(11)15(17,18)19)12-7-25-13(21-12)6-22-5-9(4-20-22)14(23)24/h1-5,7H,6H2,(H,23,24)
InChIKeyXAFWOTFXZMPUKS-UHFFFAOYSA-N
MW387.77 g/mol
LogP4.43
Rot. Bonds4

About 1-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid

1-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid (PubChem CID 66939562) has the molecular formula C15H9ClF3N3O2S and a molecular weight of 387.77 g/mol. Its IUPAC name is 1-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid
PubChem CID66939562
Molecular FormulaC15H9ClF3N3O2S
Molecular Weight387.77 g/mol
Exact Mass387.01
IUPAC Name1-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(Cc2nc(-c3ccc(Cl)c(C(F)(F)F)c3)cs2)c1
InChIInChI=1S/C15H9ClF3N3O2S/c16-11-2-1-8(3-10(11)15(17,18)19)12-7-25-13(21-12)6-22-5-9(4-20-22)14(23)24/h1-5,7H,6H2,(H,23,24)
InChIKeyXAFWOTFXZMPUKS-UHFFFAOYSA-N
XLogP4.43
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.77
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[4-(3-chloro-5-methylphenyl)-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid
CID 58127542
1-[[4-(3-acetylphenyl)-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid
CID 58127895
1-[4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propan-2-one
CID 153182995
1-[[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid
CID 58127632
1-[[4-[3-methoxy-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid
CID 66939493
1-[[4-[3-[(3-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid
CID 58127484
ethyl 1-[[4-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate
CID 58127933
1-[[4-[3-methyl-5-[(Z)-2-pyridin-3-ylethenyl]phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid
CID 58127836
ethyl 1-[[4-[3-hydroxy-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate
CID 66939232
ethyl 1-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate
CID 66939534
N-[4-chloro-3-(trifluoromethyl)phenyl]-1-ethylpyrazole-4-carboxamide
CID 35295297
ethyl 1-[[4-[2-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate
CID 66939281

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid (CID 66939562) is 1-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid is O=C(O)c1cnn(Cc2nc(-c3ccc(Cl)c(C(F)(F)F)c3)cs2)c1.
What is the InChIKey of 1-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid?
The InChIKey is XAFWOTFXZMPUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClF3N3O2S/c16-11-2-1-8(3-10(11)15(17,18)19)12-7-25-13(21-12)6-22-5-9(4-20-22)14(23)24/h1-5,7H,6H2,(H,23,24).
What are the key properties of 1-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid?
1-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid has a molecular weight of 387.77 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 66939562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).