3-[[1-(4-methyl-1,3-thiazol-2-yl)-3,5-bis(trifluoromethyl)pyrazol-4-yl]amino]benzoic acid

C16H10F6N4O2S — CID 87804055

IUPAC3-[[1-(4-methyl-1,3-thiazol-2-yl)-3,5-bis(trifluoromethyl)pyrazol-4-yl]amino]benzoic acid
SMILESCc1csc(-n2nc(C(F)(F)F)c(Nc3cccc(C(=O)O)c3)c2C(F)(F)F)n1
InChIInChI=1S/C16H10F6N4O2S/c1-7-6-29-14(23-7)26-12(16(20,21)22)10(11(25-26)15(17,18)19)24-9-4-2-3-8(5-9)13(27)28/h2-6,24H,1H3,(H,27,28)
InChIKeySXCNHPCMJWQPIQ-UHFFFAOYSA-N
MW436.34 g/mol
LogP5.12
Rot. Bonds4

About 3-[[1-(4-methyl-1,3-thiazol-2-yl)-3,5-bis(trifluoromethyl)pyrazol-4-yl]amino]benzoic acid

3-[[1-(4-methyl-1,3-thiazol-2-yl)-3,5-bis(trifluoromethyl)pyrazol-4-yl]amino]benzoic acid (PubChem CID 87804055) has the molecular formula C16H10F6N4O2S and a molecular weight of 436.34 g/mol. Its IUPAC name is 3-[[1-(4-methyl-1,3-thiazol-2-yl)-3,5-bis(trifluoromethyl)pyrazol-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[1-(4-methyl-1,3-thiazol-2-yl)-3,5-bis(trifluoromethyl)pyrazol-4-yl]amino]benzoic acid
PubChem CID87804055
Molecular FormulaC16H10F6N4O2S
Molecular Weight436.34 g/mol
Exact Mass436.04
IUPAC Name3-[[1-(4-methyl-1,3-thiazol-2-yl)-3,5-bis(trifluoromethyl)pyrazol-4-yl]amino]benzoic acid
SMILESCc1csc(-n2nc(C(F)(F)F)c(Nc3cccc(C(=O)O)c3)c2C(F)(F)F)n1
InChIInChI=1S/C16H10F6N4O2S/c1-7-6-29-14(23-7)26-12(16(20,21)22)10(11(25-26)15(17,18)19)24-9-4-2-3-8(5-9)13(27)28/h2-6,24H,1H3,(H,27,28)
InChIKeySXCNHPCMJWQPIQ-UHFFFAOYSA-N
XLogP5.12
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.34
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-((2'-Acetamido-4'-methyl-[4,5'-bithiazol]-2-yl)amino)benzoic acid
CID 3128427
3-(2'-Amino-4'-methyl-[4,5']bithiazolyl-2-ylamino)-benzoic acid
CID 1632882
3-[[4-[2-(2,2-Dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]benzoic acid
CID 155535344
3-[(4'-Methyl-2'-propanamido[4,5'-bi-1,3-thiazol]-2-yl)amino]benzoic acid
CID 2226089
2-{2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-4-phenyl-1,3-thiazol-5-yl}acetic acid
CID 1472821
N-(3-acetylphenyl)-2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazole-4-carboxamide
CID 1478099
5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carboxylic acid
CID 71517091
1-Methyl-5-[2-(4-methylanilino)thiazol-4-yl]pyrazole-3-carboxylic acid
CID 134816908
3-[[4-[2-(2,2-Dimethylpropanoylamino)-4-(trifluoromethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)benzoic acid
CID 177381579
3-[[4-[2-Benzamido-4-(trifluoromethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)benzoic acid
CID 177381580
3-[[4-[2-(2,2-Dimethylpropanoylamino)-4-(trifluoromethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]benzoic acid
CID 177381581
5-[[4-[2-(2,2-Dimethylpropanoylamino)-4-(trifluoromethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]benzene-1,3-dicarboxylic acid
CID 177653270

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(4-methyl-1,3-thiazol-2-yl)-3,5-bis(trifluoromethyl)pyrazol-4-yl]amino]benzoic acid?
The IUPAC name of 3-[[1-(4-methyl-1,3-thiazol-2-yl)-3,5-bis(trifluoromethyl)pyrazol-4-yl]amino]benzoic acid (CID 87804055) is 3-[[1-(4-methyl-1,3-thiazol-2-yl)-3,5-bis(trifluoromethyl)pyrazol-4-yl]amino]benzoic acid.
What is the SMILES notation for 3-[[1-(4-methyl-1,3-thiazol-2-yl)-3,5-bis(trifluoromethyl)pyrazol-4-yl]amino]benzoic acid?
The canonical SMILES for 3-[[1-(4-methyl-1,3-thiazol-2-yl)-3,5-bis(trifluoromethyl)pyrazol-4-yl]amino]benzoic acid is Cc1csc(-n2nc(C(F)(F)F)c(Nc3cccc(C(=O)O)c3)c2C(F)(F)F)n1.
What is the InChIKey of 3-[[1-(4-methyl-1,3-thiazol-2-yl)-3,5-bis(trifluoromethyl)pyrazol-4-yl]amino]benzoic acid?
The InChIKey is SXCNHPCMJWQPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F6N4O2S/c1-7-6-29-14(23-7)26-12(16(20,21)22)10(11(25-26)15(17,18)19)24-9-4-2-3-8(5-9)13(27)28/h2-6,24H,1H3,(H,27,28).
What are the key properties of 3-[[1-(4-methyl-1,3-thiazol-2-yl)-3,5-bis(trifluoromethyl)pyrazol-4-yl]amino]benzoic acid?
3-[[1-(4-methyl-1,3-thiazol-2-yl)-3,5-bis(trifluoromethyl)pyrazol-4-yl]amino]benzoic acid has a molecular weight of 436.34 g/mol, XLogP of 5.12, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(4-methyl-1,3-thiazol-2-yl)-3,5-bis(trifluoromethyl)pyrazol-4-yl]amino]benzoic acid is sourced from PubChem (CID 87804055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).