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

C14H11ClF3N3O3 — CID 58542572

IUPAC2-chloro-5-[2-[1,3-dimethyl-4-(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]pyridine-3-carboxylic acid
SMILESCc1nn(C)c(C(=O)Cc2cnc(Cl)c(C(=O)O)c2)c1C(F)(F)F
InChIInChI=1S/C14H11ClF3N3O3/c1-6-10(14(16,17)18)11(21(2)20-6)9(22)4-7-3-8(13(23)24)12(15)19-5-7/h3,5H,4H2,1-2H3,(H,23,24)
InChIKeyLJRDFZCFEQQXJB-UHFFFAOYSA-N
MW361.71 g/mol
LogP2.92
Rot. Bonds4

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

2-chloro-5-[2-[1,3-dimethyl-4-(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]pyridine-3-carboxylic acid (PubChem CID 58542572) has the molecular formula C14H11ClF3N3O3 and a molecular weight of 361.71 g/mol. Its IUPAC name is 2-chloro-5-[2-[1,3-dimethyl-4-(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-chloro-5-[2-[1,3-dimethyl-4-(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]pyridine-3-carboxylic acid
PubChem CID58542572
Molecular FormulaC14H11ClF3N3O3
Molecular Weight361.71 g/mol
Exact Mass361.04
IUPAC Name2-chloro-5-[2-[1,3-dimethyl-4-(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]pyridine-3-carboxylic acid
SMILESCc1nn(C)c(C(=O)Cc2cnc(Cl)c(C(=O)O)c2)c1C(F)(F)F
InChIInChI=1S/C14H11ClF3N3O3/c1-6-10(14(16,17)18)11(21(2)20-6)9(22)4-7-3-8(13(23)24)12(15)19-5-7/h3,5H,4H2,1-2H3,(H,23,24)
InChIKeyLJRDFZCFEQQXJB-UHFFFAOYSA-N
XLogP2.92
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.71
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[2-[1,3-dimethyl-4-(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-chloro-5-[2-[1,3-dimethyl-4-(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]pyridine-3-carboxylic acid (CID 58542572) is 2-chloro-5-[2-[1,3-dimethyl-4-(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-chloro-5-[2-[1,3-dimethyl-4-(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-chloro-5-[2-[1,3-dimethyl-4-(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]pyridine-3-carboxylic acid is Cc1nn(C)c(C(=O)Cc2cnc(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]pyridine-3-carboxylic acid?
The InChIKey is LJRDFZCFEQQXJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF3N3O3/c1-6-10(14(16,17)18)11(21(2)20-6)9(22)4-7-3-8(13(23)24)12(15)19-5-7/h3,5H,4H2,1-2H3,(H,23,24).
What are the key properties of 2-chloro-5-[2-[1,3-dimethyl-4-(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]pyridine-3-carboxylic acid?
2-chloro-5-[2-[1,3-dimethyl-4-(trifluoromethyl)pyrazol-5-yl]-2-oxoethyl]pyridine-3-carboxylic acid has a molecular weight of 361.71 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 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]pyridine-3-carboxylic acid is sourced from PubChem (CID 58542572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).