4-chloro-5-[4-(difluoromethoxy)-6-(3,3,3-trifluoropropyl)-3-pyridinyl]-1-ethylpyrazole-3-carboxylic acid

C15H13ClF5N3O3 — CID 146285876

IUPAC4-chloro-5-[4-(difluoromethoxy)-6-(3,3,3-trifluoropropyl)-3-pyridinyl]-1-ethylpyrazole-3-carboxylic acid
SMILESCCn1nc(C(=O)O)c(Cl)c1-c1cnc(CCC(F)(F)F)cc1OC(F)F
InChIInChI=1S/C15H13ClF5N3O3/c1-2-24-12(10(16)11(23-24)13(25)26)8-6-22-7(3-4-15(19,20)21)5-9(8)27-14(17)18/h5-6,14H,2-4H2,1H3,(H,25,26)
InChIKeyNTKKYAFVVGSRJC-UHFFFAOYSA-N
MW413.73 g/mol
LogP4.41
Rot. Bonds7

About 4-chloro-5-[4-(difluoromethoxy)-6-(3,3,3-trifluoropropyl)-3-pyridinyl]-1-ethylpyrazole-3-carboxylic acid

4-chloro-5-[4-(difluoromethoxy)-6-(3,3,3-trifluoropropyl)-3-pyridinyl]-1-ethylpyrazole-3-carboxylic acid (PubChem CID 146285876) has the molecular formula C15H13ClF5N3O3 and a molecular weight of 413.73 g/mol. Its IUPAC name is 4-chloro-5-[4-(difluoromethoxy)-6-(3,3,3-trifluoropropyl)-3-pyridinyl]-1-ethylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-chloro-5-[4-(difluoromethoxy)-6-(3,3,3-trifluoropropyl)-3-pyridinyl]-1-ethylpyrazole-3-carboxylic acid
PubChem CID146285876
Molecular FormulaC15H13ClF5N3O3
Molecular Weight413.73 g/mol
Exact Mass413.06
IUPAC Name4-chloro-5-[4-(difluoromethoxy)-6-(3,3,3-trifluoropropyl)-3-pyridinyl]-1-ethylpyrazole-3-carboxylic acid
SMILESCCn1nc(C(=O)O)c(Cl)c1-c1cnc(CCC(F)(F)F)cc1OC(F)F
InChIInChI=1S/C15H13ClF5N3O3/c1-2-24-12(10(16)11(23-24)13(25)26)8-6-22-7(3-4-15(19,20)21)5-9(8)27-14(17)18/h5-6,14H,2-4H2,1H3,(H,25,26)
InChIKeyNTKKYAFVVGSRJC-UHFFFAOYSA-N
XLogP4.41
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.73
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-5-[4-(difluoromethoxy)-6-(3,3,3-trifluoro-2-methylpropyl)-3-pyridinyl]-1-ethylpyrazole-3-carboxylic acid
CID 146285878
4-chloro-5-[4-(difluoromethoxy)-6-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-3-pyridinyl]-1-ethylpyrazole-3-carboxylic acid
CID 175085731
4-chloro-1-ethyl-5-[4-methoxy-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-3-pyridinyl]pyrazole-3-carboxylic acid
CID 155797848
4-chloro-1-ethyl-5-[4-ethyl-6-[(2R)-3,3,3-trifluoro-2-methylpropyl]-3-pyridinyl]pyrazole-3-carboxylic acid
CID 146285779
4-chloro-5-[4-(difluoromethyl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-3-pyridinyl]-1-ethylpyrazole-3-carboxylic acid
CID 146285871
5-[4-(difluoromethoxy)-6-(3,3,3-trifluoro-2,2-dimethylpropoxy)-3-pyridinyl]-1-ethyl-4-methylpyrazole-3-carboxylic acid
CID 155797844
4-chloro-5-[4-(difluoromethoxy)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-3-pyridinyl]-1-ethyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide
CID 153296722
ethyl 5-[6-(3,3-difluoro-2,2-dimethylpropyl)-4-(difluoromethoxy)-3-pyridinyl]-1-ethyl-4-methylpyrazole-3-carboxylate
CID 146285897
ethyl 4-chloro-5-[4-(difluoromethoxy)-6-(propylamino)-3-pyridinyl]-1-ethylpyrazole-3-carboxylate
CID 146286385
4-chloro-5-[4-(difluoromethoxy)-6-(4,4,4-trifluorobutyl)-3-pyridinyl]-1-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide
CID 167159453
5-[4-chloro-2-ethyl-5-[[4-(sulfinoamino)cyclohexyl]methylcarbamoyl]pyrazol-3-yl]-4-(difluoromethoxy)-2-(2,2-dimethylpropyl)pyridine
CID 157073021
ethyl 4-chloro-1-ethyl-5-[4-methoxy-6-(3,3,3-trifluoro-2-methylpropyl)-3-pyridinyl]pyrazole-3-carboxylate
CID 146285900

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[4-(difluoromethoxy)-6-(3,3,3-trifluoropropyl)-3-pyridinyl]-1-ethylpyrazole-3-carboxylic acid?
The IUPAC name of 4-chloro-5-[4-(difluoromethoxy)-6-(3,3,3-trifluoropropyl)-3-pyridinyl]-1-ethylpyrazole-3-carboxylic acid (CID 146285876) is 4-chloro-5-[4-(difluoromethoxy)-6-(3,3,3-trifluoropropyl)-3-pyridinyl]-1-ethylpyrazole-3-carboxylic acid.
What is the SMILES notation for 4-chloro-5-[4-(difluoromethoxy)-6-(3,3,3-trifluoropropyl)-3-pyridinyl]-1-ethylpyrazole-3-carboxylic acid?
The canonical SMILES for 4-chloro-5-[4-(difluoromethoxy)-6-(3,3,3-trifluoropropyl)-3-pyridinyl]-1-ethylpyrazole-3-carboxylic acid is CCn1nc(C(=O)O)c(Cl)c1-c1cnc(CCC(F)(F)F)cc1OC(F)F.
What is the InChIKey of 4-chloro-5-[4-(difluoromethoxy)-6-(3,3,3-trifluoropropyl)-3-pyridinyl]-1-ethylpyrazole-3-carboxylic acid?
The InChIKey is NTKKYAFVVGSRJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF5N3O3/c1-2-24-12(10(16)11(23-24)13(25)26)8-6-22-7(3-4-15(19,20)21)5-9(8)27-14(17)18/h5-6,14H,2-4H2,1H3,(H,25,26).
What are the key properties of 4-chloro-5-[4-(difluoromethoxy)-6-(3,3,3-trifluoropropyl)-3-pyridinyl]-1-ethylpyrazole-3-carboxylic acid?
4-chloro-5-[4-(difluoromethoxy)-6-(3,3,3-trifluoropropyl)-3-pyridinyl]-1-ethylpyrazole-3-carboxylic acid has a molecular weight of 413.73 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[4-(difluoromethoxy)-6-(3,3,3-trifluoropropyl)-3-pyridinyl]-1-ethylpyrazole-3-carboxylic acid is sourced from PubChem (CID 146285876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).