2-chloro-5-[2-[1,3-dimethyl-4-(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]benzoic acid

C15H12ClF3N2O3 — CID 58542555

IUPAC2-chloro-5-[2-[1,3-dimethyl-4-(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]benzoic acid
SMILESCc1nn(C)c(C(=O)Cc2ccc(Cl)c(C(=O)O)c2)c1C(F)(F)F
InChIInChI=1S/C15H12ClF3N2O3/c1-7-12(15(17,18)19)13(21(2)20-7)11(22)6-8-3-4-10(16)9(5-8)14(23)24/h3-5H,6H2,1-2H3,(H,23,24)
InChIKeyUUAVSQSBHVKAIP-UHFFFAOYSA-N
MW360.72 g/mol
LogP3.52
Rot. Bonds4

About 2-chloro-5-[2-[1,3-dimethyl-4-(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]benzoic acid

2-chloro-5-[2-[1,3-dimethyl-4-(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]benzoic acid (PubChem CID 58542555) has the molecular formula C15H12ClF3N2O3 and a molecular weight of 360.72 g/mol. Its IUPAC name is 2-chloro-5-[2-[1,3-dimethyl-4-(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[2-[1,3-dimethyl-4-(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]benzoic acid
PubChem CID58542555
Molecular FormulaC15H12ClF3N2O3
Molecular Weight360.72 g/mol
Exact Mass360.05
IUPAC Name2-chloro-5-[2-[1,3-dimethyl-4-(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]benzoic acid
SMILESCc1nn(C)c(C(=O)Cc2ccc(Cl)c(C(=O)O)c2)c1C(F)(F)F
InChIInChI=1S/C15H12ClF3N2O3/c1-7-12(15(17,18)19)13(21(2)20-7)11(22)6-8-3-4-10(16)9(5-8)14(23)24/h3-5H,6H2,1-2H3,(H,23,24)
InChIKeyUUAVSQSBHVKAIP-UHFFFAOYSA-N
XLogP3.52
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.72
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[[2-chloro-5-[2-[1,3-dimethyl-4-(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]phenyl]methyl]carbamate
CID 159157407
2-chloro-5-[2-[1-methyl-3,4-bis(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 58542583
2-chloro-N-cyclopropyl-5-[2-[3-[cyclopropyl(fluoro)methyl]-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]benzamide
CID 58542557
5-chloro-2-[[1,3-dimethyl-4-(trifluoromethyl)pyrazole-5-carbonyl]amino]pyridine-4-carboxylic acid
CID 91025053
2-chloro-5-[2-[3-(1-fluoroethenyl)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]-N-prop-2-ynylbenzamide;molecular fluorine
CID 160521072
2-(3,4-dichlorophenyl)-1-(1,3-dimethylpyrazol-4-yl)ethanone
CID 102802703
2-(3-chloro-4-fluorophenyl)-1-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 103042869
N-[3-(benzylcarbamoyl)-4-methylphenyl]-1,3-dimethyl-4-(trifluoromethyl)pyrazole-5-carboxamide
CID 163723911
2-chloro-N-cyclopropyl-5-[2-[3-(1-fluoroethenyl)-4-iodo-1-methylpyrazol-5-yl]-2-oxoethyl]benzamide
CID 159057885
1-[(4-chloro-3-fluorophenyl)methyl]-3-methylpyrazole-4-carboxylic acid
CID 114012415
1-(1,3-dimethylpyrazol-4-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 102802687
2-chloro-5-(3-hydroxy-3-methylbutyl)benzoic acid
CID 90229551

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[2-[1,3-dimethyl-4-(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]benzoic acid?
The IUPAC name of 2-chloro-5-[2-[1,3-dimethyl-4-(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]benzoic acid (CID 58542555) is 2-chloro-5-[2-[1,3-dimethyl-4-(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[2-[1,3-dimethyl-4-(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]benzoic acid?
The canonical SMILES for 2-chloro-5-[2-[1,3-dimethyl-4-(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]benzoic acid is Cc1nn(C)c(C(=O)Cc2ccc(Cl)c(C(=O)O)c2)c1C(F)(F)F.
What is the InChIKey of 2-chloro-5-[2-[1,3-dimethyl-4-(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]benzoic acid?
The InChIKey is UUAVSQSBHVKAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF3N2O3/c1-7-12(15(17,18)19)13(21(2)20-7)11(22)6-8-3-4-10(16)9(5-8)14(23)24/h3-5H,6H2,1-2H3,(H,23,24).
What are the key properties of 2-chloro-5-[2-[1,3-dimethyl-4-(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]benzoic acid?
2-chloro-5-[2-[1,3-dimethyl-4-(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]benzoic acid has a molecular weight of 360.72 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[2-[1,3-dimethyl-4-(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 58542555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).