1-[4-[4-butanoyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]-3,4-dichloropyridin-2-one

C19H14Cl2F3N3O2 — CID 163256010

IUPAC1-[4-[4-butanoyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]-3,4-dichloropyridin-2-one
SMILESCCCC(=O)c1cnn(-c2ccc(-n3ccc(Cl)c(Cl)c3=O)cc2)c1C(F)(F)F
InChIInChI=1S/C19H14Cl2F3N3O2/c1-2-3-15(28)13-10-25-27(17(13)19(22,23)24)12-6-4-11(5-7-12)26-9-8-14(20)16(21)18(26)29/h4-10H,2-3H2,1H3
InChIKeyAGTGOFXJUOVVQO-UHFFFAOYSA-N
MW444.24 g/mol
LogP5.33
Rot. Bonds5

About 1-[4-[4-butanoyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]-3,4-dichloropyridin-2-one

1-[4-[4-butanoyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]-3,4-dichloropyridin-2-one (PubChem CID 163256010) has the molecular formula C19H14Cl2F3N3O2 and a molecular weight of 444.24 g/mol. Its IUPAC name is 1-[4-[4-butanoyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]-3,4-dichloropyridin-2-one.

Molecular Properties

Compound Name1-[4-[4-butanoyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]-3,4-dichloropyridin-2-one
PubChem CID163256010
Molecular FormulaC19H14Cl2F3N3O2
Molecular Weight444.24 g/mol
Exact Mass443.04
IUPAC Name1-[4-[4-butanoyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]-3,4-dichloropyridin-2-one
SMILESCCCC(=O)c1cnn(-c2ccc(-n3ccc(Cl)c(Cl)c3=O)cc2)c1C(F)(F)F
InChIInChI=1S/C19H14Cl2F3N3O2/c1-2-3-15(28)13-10-25-27(17(13)19(22,23)24)12-6-4-11(5-7-12)26-9-8-14(20)16(21)18(26)29/h4-10H,2-3H2,1H3
InChIKeyAGTGOFXJUOVVQO-UHFFFAOYSA-N
XLogP5.33
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.24
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-[4-(3,4-dichloro-2-oxo-1-pyridinyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 163255991
1-[4-[4-acetyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]-3,4-dichloropyridin-2-one
CID 163255958
1-[4-[4-butanoyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]-4-chloropyridin-2-one
CID 163255916
1-[4-(3,4-dichloro-2-oxo-1-pyridinyl)phenyl]-N-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 163255904
1-[4-(3,4-dichloro-2-oxo-1-pyridinyl)phenyl]-N-(2-methylpropyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 163255931
3,4-dichloro-1-[4-[4-methylsulfonyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]pyridin-2-one
CID 163255919
ethyl 1-[4-(3,5-dichloro-2-oxo-1-pyridinyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 162647409
1-[4-(4-chloro-2-oxo-1-pyridinyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 163255890
ethyl 5-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 54547036
1-[4-[3-chloro-2-oxo-4-(trifluoromethyl)-1-pyridinyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carbaldehyde
CID 167001828
1-(4-chlorophenyl)-N-[(5-ethylthiophen-2-yl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 46475869
ethyl 1-[4-(3,4-dichloro-6-oxocyclohexa-2,4-dien-1-yl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 163255907

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-butanoyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]-3,4-dichloropyridin-2-one?
The IUPAC name of 1-[4-[4-butanoyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]-3,4-dichloropyridin-2-one (CID 163256010) is 1-[4-[4-butanoyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]-3,4-dichloropyridin-2-one.
What is the SMILES notation for 1-[4-[4-butanoyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]-3,4-dichloropyridin-2-one?
The canonical SMILES for 1-[4-[4-butanoyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]-3,4-dichloropyridin-2-one is CCCC(=O)c1cnn(-c2ccc(-n3ccc(Cl)c(Cl)c3=O)cc2)c1C(F)(F)F.
What is the InChIKey of 1-[4-[4-butanoyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]-3,4-dichloropyridin-2-one?
The InChIKey is AGTGOFXJUOVVQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2F3N3O2/c1-2-3-15(28)13-10-25-27(17(13)19(22,23)24)12-6-4-11(5-7-12)26-9-8-14(20)16(21)18(26)29/h4-10H,2-3H2,1H3.
What are the key properties of 1-[4-[4-butanoyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]-3,4-dichloropyridin-2-one?
1-[4-[4-butanoyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]-3,4-dichloropyridin-2-one has a molecular weight of 444.24 g/mol, XLogP of 5.33, 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]-3,4-dichloropyridin-2-one is sourced from PubChem (CID 163256010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).