1-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-5-methylpyrazole-4-carboxylic acid

C16H9F6N3O2S — CID 10223944

IUPAC1-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-5-methylpyrazole-4-carboxylic acid
SMILESCc1c(C(=O)O)cnn1-c1nc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cs1
InChIInChI=1S/C16H9F6N3O2S/c1-7-11(13(26)27)5-23-25(7)14-24-12(6-28-14)8-2-9(15(17,18)19)4-10(3-8)16(20,21)22/h2-6H,1H3,(H,26,27)
InChIKeyHXHDWNQFMLGHRG-UHFFFAOYSA-N
MW421.32 g/mol
LogP5.04
Rot. Bonds3

About 1-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-5-methylpyrazole-4-carboxylic acid

1-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-5-methylpyrazole-4-carboxylic acid (PubChem CID 10223944) has the molecular formula C16H9F6N3O2S and a molecular weight of 421.32 g/mol. Its IUPAC name is 1-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-5-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-5-methylpyrazole-4-carboxylic acid
PubChem CID10223944
Molecular FormulaC16H9F6N3O2S
Molecular Weight421.32 g/mol
Exact Mass421.03
IUPAC Name1-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-5-methylpyrazole-4-carboxylic acid
SMILESCc1c(C(=O)O)cnn1-c1nc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cs1
InChIInChI=1S/C16H9F6N3O2S/c1-7-11(13(26)27)5-23-25(7)14-24-12(6-28-14)8-2-9(15(17,18)19)4-10(3-8)16(20,21)22/h2-6H,1H3,(H,26,27)
InChIKeyHXHDWNQFMLGHRG-UHFFFAOYSA-N
XLogP5.04
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.32
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-methyl-1-[4-(2-methylphenyl)-1,3-thiazol-2-yl]pyrazole-4-carboxylic acid
CID 71104706
5-methyl-1-(4-thiophen-2-yl-1,3-thiazol-2-yl)pyrazole-4-carboxylic acid
CID 58127517
1-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 1482612
5-methyl-1-[6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]pyrazole-4-carboxylic acid
CID 126739457
1-(4-thiophen-2-yl-1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 1474440
ethyl 1-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 3837157
1-[4-[(3-chloro-4-methylphenoxy)methyl]-1,3-thiazol-2-yl]-5-methylpyrazole-4-carboxylic acid
CID 58127739
1-[4-[5-(2,4-dichlorophenyl)furan-2-yl]-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 5135474
ethyl 1-[3,5-bis(trifluoromethyl)phenyl]-5-methylpyrazole-4-carboxylate
CID 2805607
5-ethyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-4-carboxamide
CID 10368349
2-[5-methyl-4-[4-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049614
ethyl 1-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 1482617

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-5-methylpyrazole-4-carboxylic acid?
The IUPAC name of 1-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-5-methylpyrazole-4-carboxylic acid (CID 10223944) is 1-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-5-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-5-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-5-methylpyrazole-4-carboxylic acid is Cc1c(C(=O)O)cnn1-c1nc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cs1.
What is the InChIKey of 1-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-5-methylpyrazole-4-carboxylic acid?
The InChIKey is HXHDWNQFMLGHRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F6N3O2S/c1-7-11(13(26)27)5-23-25(7)14-24-12(6-28-14)8-2-9(15(17,18)19)4-10(3-8)16(20,21)22/h2-6H,1H3,(H,26,27).
What are the key properties of 1-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-5-methylpyrazole-4-carboxylic acid?
1-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-5-methylpyrazole-4-carboxylic acid has a molecular weight of 421.32 g/mol, XLogP of 5.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-5-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 10223944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).