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

C16H12F3N3O3S — CID 66939493

IUPAC1-[[4-[3-methoxy-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid
SMILESCOc1cc(-c2csc(Cn3cc(C(=O)O)cn3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C16H12F3N3O3S/c1-25-12-3-9(2-11(4-12)16(17,18)19)13-8-26-14(21-13)7-22-6-10(5-20-22)15(23)24/h2-6,8H,7H2,1H3,(H,23,24)
InChIKeyJMSQQQYWWQXMOJ-UHFFFAOYSA-N
MW383.35 g/mol
LogP3.78
Rot. Bonds5

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

1-[[4-[3-methoxy-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid (PubChem CID 66939493) has the molecular formula C16H12F3N3O3S and a molecular weight of 383.35 g/mol. Its IUPAC name is 1-[[4-[3-methoxy-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[3-methoxy-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid
PubChem CID66939493
Molecular FormulaC16H12F3N3O3S
Molecular Weight383.35 g/mol
Exact Mass383.06
IUPAC Name1-[[4-[3-methoxy-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid
SMILESCOc1cc(-c2csc(Cn3cc(C(=O)O)cn3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C16H12F3N3O3S/c1-25-12-3-9(2-11(4-12)16(17,18)19)13-8-26-14(21-13)7-22-6-10(5-20-22)15(23)24/h2-6,8H,7H2,1H3,(H,23,24)
InChIKeyJMSQQQYWWQXMOJ-UHFFFAOYSA-N
XLogP3.78
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.35
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[4-[3-[(3-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid
CID 58127484
1-[1-[[4-[3-butan-2-yloxy-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazol-4-yl]ethenol
CID 89139097
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
1-[[4-(3-chloro-5-methylphenyl)-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid
CID 58127542
1-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid
CID 66939562
ethyl 1-[[4-[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate
CID 70794101
1-[[4-(3-acetylphenyl)-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid
CID 58127895
1-[[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid
CID 58127632
ethyl 1-[[4-[3-(2-pyridin-3-ylethynyl)-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate
CID 66939083
ethyl 1-[[4-[2-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate
CID 66939281
1-[[4-[3-methyl-5-[(Z)-2-pyridin-3-ylethenyl]phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid
CID 58127836

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[3-methoxy-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[[4-[3-methoxy-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid (CID 66939493) is 1-[[4-[3-methoxy-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[[4-[3-methoxy-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[[4-[3-methoxy-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid is COc1cc(-c2csc(Cn3cc(C(=O)O)cn3)n2)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[[4-[3-methoxy-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid?
The InChIKey is JMSQQQYWWQXMOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O3S/c1-25-12-3-9(2-11(4-12)16(17,18)19)13-8-26-14(21-13)7-22-6-10(5-20-22)15(23)24/h2-6,8H,7H2,1H3,(H,23,24).
What are the key properties of 1-[[4-[3-methoxy-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid?
1-[[4-[3-methoxy-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid has a molecular weight of 383.35 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[3-methoxy-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 66939493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).