3,4-dichloro-1-[4-[4-methylsulfonyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]pyridin-2-one

C16H10Cl2F3N3O3S — CID 163255919

IUPAC3,4-dichloro-1-[4-[4-methylsulfonyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]pyridin-2-one
SMILESCS(=O)(=O)c1cnn(-c2ccc(-n3ccc(Cl)c(Cl)c3=O)cc2)c1C(F)(F)F
InChIInChI=1S/C16H10Cl2F3N3O3S/c1-28(26,27)12-8-22-24(14(12)16(19,20)21)10-4-2-9(3-5-10)23-7-6-11(17)13(18)15(23)25/h2-8H,1H3
InChIKeySOAKDMDCIFYEFA-UHFFFAOYSA-N
MW452.24 g/mol
LogP3.75
Rot. Bonds3

About 3,4-dichloro-1-[4-[4-methylsulfonyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]pyridin-2-one

3,4-dichloro-1-[4-[4-methylsulfonyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]pyridin-2-one (PubChem CID 163255919) has the molecular formula C16H10Cl2F3N3O3S and a molecular weight of 452.24 g/mol. Its IUPAC name is 3,4-dichloro-1-[4-[4-methylsulfonyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]pyridin-2-one.

Molecular Properties

Compound Name3,4-dichloro-1-[4-[4-methylsulfonyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]pyridin-2-one
PubChem CID163255919
Molecular FormulaC16H10Cl2F3N3O3S
Molecular Weight452.24 g/mol
Exact Mass450.98
IUPAC Name3,4-dichloro-1-[4-[4-methylsulfonyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]pyridin-2-one
SMILESCS(=O)(=O)c1cnn(-c2ccc(-n3ccc(Cl)c(Cl)c3=O)cc2)c1C(F)(F)F
InChIInChI=1S/C16H10Cl2F3N3O3S/c1-28(26,27)12-8-22-24(14(12)16(19,20)21)10-4-2-9(3-5-10)23-7-6-11(17)13(18)15(23)25/h2-8H,1H3
InChIKeySOAKDMDCIFYEFA-UHFFFAOYSA-N
XLogP3.75
TPSA73.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.24
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-1-[4-[4-methylsulfonyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]pyridin-2-one?
The IUPAC name of 3,4-dichloro-1-[4-[4-methylsulfonyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]pyridin-2-one (CID 163255919) is 3,4-dichloro-1-[4-[4-methylsulfonyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]pyridin-2-one.
What is the SMILES notation for 3,4-dichloro-1-[4-[4-methylsulfonyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]pyridin-2-one?
The canonical SMILES for 3,4-dichloro-1-[4-[4-methylsulfonyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]pyridin-2-one is CS(=O)(=O)c1cnn(-c2ccc(-n3ccc(Cl)c(Cl)c3=O)cc2)c1C(F)(F)F.
What is the InChIKey of 3,4-dichloro-1-[4-[4-methylsulfonyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]pyridin-2-one?
The InChIKey is SOAKDMDCIFYEFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl2F3N3O3S/c1-28(26,27)12-8-22-24(14(12)16(19,20)21)10-4-2-9(3-5-10)23-7-6-11(17)13(18)15(23)25/h2-8H,1H3.
What are the key properties of 3,4-dichloro-1-[4-[4-methylsulfonyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]pyridin-2-one?
3,4-dichloro-1-[4-[4-methylsulfonyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]pyridin-2-one has a molecular weight of 452.24 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-1-[4-[4-methylsulfonyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]pyridin-2-one is sourced from PubChem (CID 163255919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).