1-[4-[4-butanoyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]-4-chloropyridin-2-one

C19H15ClF3N3O2 — CID 163255916

IUPAC1-[4-[4-butanoyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]-4-chloropyridin-2-one
SMILESCCCC(=O)c1cnn(-c2ccc(-n3ccc(Cl)cc3=O)cc2)c1C(F)(F)F
InChIInChI=1S/C19H15ClF3N3O2/c1-2-3-16(27)15-11-24-26(18(15)19(21,22)23)14-6-4-13(5-7-14)25-9-8-12(20)10-17(25)28/h4-11H,2-3H2,1H3
InChIKeyHYTWCAKDKOWPBN-UHFFFAOYSA-N
MW409.80 g/mol
LogP4.68
Rot. Bonds5

About 1-[4-[4-butanoyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]-4-chloropyridin-2-one

1-[4-[4-butanoyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]-4-chloropyridin-2-one (PubChem CID 163255916) has the molecular formula C19H15ClF3N3O2 and a molecular weight of 409.80 g/mol. Its IUPAC name is 1-[4-[4-butanoyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]-4-chloropyridin-2-one.

Molecular Properties

Compound Name1-[4-[4-butanoyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]-4-chloropyridin-2-one
PubChem CID163255916
Molecular FormulaC19H15ClF3N3O2
Molecular Weight409.80 g/mol
Exact Mass409.08
IUPAC Name1-[4-[4-butanoyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]-4-chloropyridin-2-one
SMILESCCCC(=O)c1cnn(-c2ccc(-n3ccc(Cl)cc3=O)cc2)c1C(F)(F)F
InChIInChI=1S/C19H15ClF3N3O2/c1-2-3-16(27)15-11-24-26(18(15)19(21,22)23)14-6-4-13(5-7-14)25-9-8-12(20)10-17(25)28/h4-11H,2-3H2,1H3
InChIKeyHYTWCAKDKOWPBN-UHFFFAOYSA-N
XLogP4.68
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.80
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(4-chloro-2-oxo-1-pyridinyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 163255890
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-[4-acetyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]-3,4-dichloropyridin-2-one
CID 163255958
1-[4-(4-chloro-2-oxo-1-pyridinyl)phenyl]-N-ethyl-5-methylsulfonylpyrazole-4-carboxamide
CID 163255971
1-[4-(3,4-dichloro-2-oxo-1-pyridinyl)phenyl]-N-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 163255904
ethyl 5-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 54547036
1-[4-(3,4-dichloro-2-oxo-1-pyridinyl)phenyl]-N-(2-methylpropyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 163255931
1-(3-chlorophenyl)-N,N-dimethyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 42817677
ethyl 1-[4-(3,4-dichloro-6-oxocyclohexa-2,4-dien-1-yl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 163255907
[4-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone
CID 55879028

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-butanoyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]-4-chloropyridin-2-one?
The IUPAC name of 1-[4-[4-butanoyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]-4-chloropyridin-2-one (CID 163255916) is 1-[4-[4-butanoyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]-4-chloropyridin-2-one.
What is the SMILES notation for 1-[4-[4-butanoyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]-4-chloropyridin-2-one?
The canonical SMILES for 1-[4-[4-butanoyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]-4-chloropyridin-2-one is CCCC(=O)c1cnn(-c2ccc(-n3ccc(Cl)cc3=O)cc2)c1C(F)(F)F.
What is the InChIKey of 1-[4-[4-butanoyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]-4-chloropyridin-2-one?
The InChIKey is HYTWCAKDKOWPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF3N3O2/c1-2-3-16(27)15-11-24-26(18(15)19(21,22)23)14-6-4-13(5-7-14)25-9-8-12(20)10-17(25)28/h4-11H,2-3H2,1H3.
What are the key properties of 1-[4-[4-butanoyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]-4-chloropyridin-2-one?
1-[4-[4-butanoyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]-4-chloropyridin-2-one has a molecular weight of 409.80 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-butanoyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]-4-chloropyridin-2-one is sourced from PubChem (CID 163255916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).