1-[4-(4-chloro-2-oxo-1-pyridinyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C16H9ClF3N3O3 — CID 163255890

IUPAC1-[4-(4-chloro-2-oxo-1-pyridinyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2ccc(-n3ccc(Cl)cc3=O)cc2)c1C(F)(F)F
InChIInChI=1S/C16H9ClF3N3O3/c17-9-5-6-22(13(24)7-9)10-1-3-11(4-2-10)23-14(16(18,19)20)12(8-21-23)15(25)26/h1-8H,(H,25,26)
InChIKeyDOTLCDKVXOLRHO-UHFFFAOYSA-N
MW383.71 g/mol
LogP3.39
Rot. Bonds3

About 1-[4-(4-chloro-2-oxo-1-pyridinyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

1-[4-(4-chloro-2-oxo-1-pyridinyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 163255890) has the molecular formula C16H9ClF3N3O3 and a molecular weight of 383.71 g/mol. Its IUPAC name is 1-[4-(4-chloro-2-oxo-1-pyridinyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-(4-chloro-2-oxo-1-pyridinyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID163255890
Molecular FormulaC16H9ClF3N3O3
Molecular Weight383.71 g/mol
Exact Mass383.03
IUPAC Name1-[4-(4-chloro-2-oxo-1-pyridinyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2ccc(-n3ccc(Cl)cc3=O)cc2)c1C(F)(F)F
InChIInChI=1S/C16H9ClF3N3O3/c17-9-5-6-22(13(24)7-9)10-1-3-11(4-2-10)23-14(16(18,19)20)12(8-21-23)15(25)26/h1-8H,(H,25,26)
InChIKeyDOTLCDKVXOLRHO-UHFFFAOYSA-N
XLogP3.39
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.71
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[4-butanoyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]-4-chloropyridin-2-one
CID 163255916
1-[4-[4-acetyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]-3,4-dichloropyridin-2-one
CID 163255958
1-[4-(3,4-dichloro-2-oxo-1-pyridinyl)phenyl]-N-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 163255904
[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-(4-hydroxypiperidin-1-yl)methanone
CID 21105026
1-[4-[4-butanoyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]-3,4-dichloropyridin-2-one
CID 163256010
ethyl 1-[4-(3,4-dichloro-2-oxo-1-pyridinyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 163255991
ethyl 1-[4-(3,5-dichloro-2-oxo-1-pyridinyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 162647409
1-[4-(thiomorpholine-4-carbonyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 119180207
1-(4,5-dichloro-2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 163322133
1-(4-chlorophenyl)-N-[2-chloro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 91039946
1-[4-(2-acetamidopropanoylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 119227099
S-(4-chlorophenyl) 1-phenyl-5-(trifluoromethyl)pyrazole-4-carbothioate
CID 2807996

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chloro-2-oxo-1-pyridinyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[4-(4-chloro-2-oxo-1-pyridinyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 163255890) is 1-[4-(4-chloro-2-oxo-1-pyridinyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[4-(4-chloro-2-oxo-1-pyridinyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[4-(4-chloro-2-oxo-1-pyridinyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is O=C(O)c1cnn(-c2ccc(-n3ccc(Cl)cc3=O)cc2)c1C(F)(F)F.
What is the InChIKey of 1-[4-(4-chloro-2-oxo-1-pyridinyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is DOTLCDKVXOLRHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClF3N3O3/c17-9-5-6-22(13(24)7-9)10-1-3-11(4-2-10)23-14(16(18,19)20)12(8-21-23)15(25)26/h1-8H,(H,25,26).
What are the key properties of 1-[4-(4-chloro-2-oxo-1-pyridinyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[4-(4-chloro-2-oxo-1-pyridinyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 383.71 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chloro-2-oxo-1-pyridinyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 163255890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).