4-[4-chloro-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-3-ethoxycarbonylbenzoic acid

C15H12ClF3N2O4 — CID 90144801

IUPAC4-[4-chloro-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-3-ethoxycarbonylbenzoic acid
SMILESCCOC(=O)c1cc(C(=O)O)ccc1-n1nc(C)c(Cl)c1C(F)(F)F
InChIInChI=1S/C15H12ClF3N2O4/c1-3-25-14(24)9-6-8(13(22)23)4-5-10(9)21-12(15(17,18)19)11(16)7(2)20-21/h4-6H,3H2,1-2H3,(H,22,23)
InChIKeyGRYJOEDCIYNTAL-UHFFFAOYSA-N
MW376.72 g/mol
LogP3.73
Rot. Bonds4

About 4-[4-chloro-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-3-ethoxycarbonylbenzoic acid

4-[4-chloro-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-3-ethoxycarbonylbenzoic acid (PubChem CID 90144801) has the molecular formula C15H12ClF3N2O4 and a molecular weight of 376.72 g/mol. Its IUPAC name is 4-[4-chloro-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-3-ethoxycarbonylbenzoic acid.

Molecular Properties

Compound Name4-[4-chloro-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-3-ethoxycarbonylbenzoic acid
PubChem CID90144801
Molecular FormulaC15H12ClF3N2O4
Molecular Weight376.72 g/mol
Exact Mass376.04
IUPAC Name4-[4-chloro-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-3-ethoxycarbonylbenzoic acid
SMILESCCOC(=O)c1cc(C(=O)O)ccc1-n1nc(C)c(Cl)c1C(F)(F)F
InChIInChI=1S/C15H12ClF3N2O4/c1-3-25-14(24)9-6-8(13(22)23)4-5-10(9)21-12(15(17,18)19)11(16)7(2)20-21/h4-6H,3H2,1-2H3,(H,22,23)
InChIKeyGRYJOEDCIYNTAL-UHFFFAOYSA-N
XLogP3.73
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.72
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-(2-chloro-3-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 146285378
4-ethoxycarbonylbenzene-1,3-dicarboxylic acid;hydrate
CID 174539345
ethyl 5-amino-2-(4-ethyl-3,5-dimethylpyrazol-1-yl)benzoate
CID 61311892
4-[5-ethoxycarbonyl-4-(trifluoromethyl)triazol-1-yl]benzoic acid
CID 162414875
ethyl 1-(2-chloro-3-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 146285563
3-(3-ethoxycarbonyl-5-methylpyrazol-1-yl)benzoic acid
CID 135330912
ethyl 1-(3,5-dichloro-4-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 146285471
ethyl 1-naphthalen-1-yl-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 134610378
4-(5-amino-3-ethoxycarbonylpyrazol-1-yl)benzoic acid
CID 59001333
ethyl 1-[4-(3,4-dichloro-2-oxo-1-pyridinyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 163255991
ethyl 4-acetyl-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-3-carboxylate
CID 162535284
ethyl 4,6-dichloro-7-(trifluoromethyl)quinoline-3-carboxylate
CID 66487307

Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-3-ethoxycarbonylbenzoic acid?
The IUPAC name of 4-[4-chloro-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-3-ethoxycarbonylbenzoic acid (CID 90144801) is 4-[4-chloro-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-3-ethoxycarbonylbenzoic acid.
What is the SMILES notation for 4-[4-chloro-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-3-ethoxycarbonylbenzoic acid?
The canonical SMILES for 4-[4-chloro-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-3-ethoxycarbonylbenzoic acid is CCOC(=O)c1cc(C(=O)O)ccc1-n1nc(C)c(Cl)c1C(F)(F)F.
What is the InChIKey of 4-[4-chloro-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-3-ethoxycarbonylbenzoic acid?
The InChIKey is GRYJOEDCIYNTAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF3N2O4/c1-3-25-14(24)9-6-8(13(22)23)4-5-10(9)21-12(15(17,18)19)11(16)7(2)20-21/h4-6H,3H2,1-2H3,(H,22,23).
What are the key properties of 4-[4-chloro-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-3-ethoxycarbonylbenzoic acid?
4-[4-chloro-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-3-ethoxycarbonylbenzoic acid has a molecular weight of 376.72 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-3-ethoxycarbonylbenzoic acid is sourced from PubChem (CID 90144801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).