2-(4-tert-butyl-5-chloro-2-methylphenyl)-3-[1-(difluoromethyl)pyrazol-3-yl]-5,6-dimethyl-1H-pyridin-4-one

C22H24ClF2N3O — CID 169249982

IUPAC2-(4-tert-butyl-5-chloro-2-methylphenyl)-3-[1-(difluoromethyl)pyrazol-3-yl]-5,6-dimethyl-1H-pyridin-4-one
SMILESCc1cc(C(C)(C)C)c(Cl)cc1-c1[nH]c(C)c(C)c(=O)c1-c1ccn(C(F)F)n1
InChIInChI=1S/C22H24ClF2N3O/c1-11-9-15(22(4,5)6)16(23)10-14(11)19-18(20(29)12(2)13(3)26-19)17-7-8-28(27-17)21(24)25/h7-10,21H,1-6H3,(H,26,29)
InChIKeyWXQSKRRRIYCOTM-UHFFFAOYSA-N
MW419.90 g/mol
LogP6.18
Rot. Bonds3

About 2-(4-tert-butyl-5-chloro-2-methylphenyl)-3-[1-(difluoromethyl)pyrazol-3-yl]-5,6-dimethyl-1H-pyridin-4-one

2-(4-tert-butyl-5-chloro-2-methylphenyl)-3-[1-(difluoromethyl)pyrazol-3-yl]-5,6-dimethyl-1H-pyridin-4-one (PubChem CID 169249982) has the molecular formula C22H24ClF2N3O and a molecular weight of 419.90 g/mol. Its IUPAC name is 2-(4-tert-butyl-5-chloro-2-methylphenyl)-3-[1-(difluoromethyl)pyrazol-3-yl]-5,6-dimethyl-1H-pyridin-4-one.

Molecular Properties

Compound Name2-(4-tert-butyl-5-chloro-2-methylphenyl)-3-[1-(difluoromethyl)pyrazol-3-yl]-5,6-dimethyl-1H-pyridin-4-one
PubChem CID169249982
Molecular FormulaC22H24ClF2N3O
Molecular Weight419.90 g/mol
Exact Mass419.16
IUPAC Name2-(4-tert-butyl-5-chloro-2-methylphenyl)-3-[1-(difluoromethyl)pyrazol-3-yl]-5,6-dimethyl-1H-pyridin-4-one
SMILESCc1cc(C(C)(C)C)c(Cl)cc1-c1[nH]c(C)c(C)c(=O)c1-c1ccn(C(F)F)n1
InChIInChI=1S/C22H24ClF2N3O/c1-11-9-15(22(4,5)6)16(23)10-14(11)19-18(20(29)12(2)13(3)26-19)17-7-8-28(27-17)21(24)25/h7-10,21H,1-6H3,(H,26,29)
InChIKeyWXQSKRRRIYCOTM-UHFFFAOYSA-N
XLogP6.18
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.90
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-5-chloro-2-methylphenyl)-3-[1-(difluoromethyl)pyrazol-3-yl]-5,6-dimethyl-1H-pyridin-4-one?
The IUPAC name of 2-(4-tert-butyl-5-chloro-2-methylphenyl)-3-[1-(difluoromethyl)pyrazol-3-yl]-5,6-dimethyl-1H-pyridin-4-one (CID 169249982) is 2-(4-tert-butyl-5-chloro-2-methylphenyl)-3-[1-(difluoromethyl)pyrazol-3-yl]-5,6-dimethyl-1H-pyridin-4-one.
What is the SMILES notation for 2-(4-tert-butyl-5-chloro-2-methylphenyl)-3-[1-(difluoromethyl)pyrazol-3-yl]-5,6-dimethyl-1H-pyridin-4-one?
The canonical SMILES for 2-(4-tert-butyl-5-chloro-2-methylphenyl)-3-[1-(difluoromethyl)pyrazol-3-yl]-5,6-dimethyl-1H-pyridin-4-one is Cc1cc(C(C)(C)C)c(Cl)cc1-c1[nH]c(C)c(C)c(=O)c1-c1ccn(C(F)F)n1.
What is the InChIKey of 2-(4-tert-butyl-5-chloro-2-methylphenyl)-3-[1-(difluoromethyl)pyrazol-3-yl]-5,6-dimethyl-1H-pyridin-4-one?
The InChIKey is WXQSKRRRIYCOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClF2N3O/c1-11-9-15(22(4,5)6)16(23)10-14(11)19-18(20(29)12(2)13(3)26-19)17-7-8-28(27-17)21(24)25/h7-10,21H,1-6H3,(H,26,29).
What are the key properties of 2-(4-tert-butyl-5-chloro-2-methylphenyl)-3-[1-(difluoromethyl)pyrazol-3-yl]-5,6-dimethyl-1H-pyridin-4-one?
2-(4-tert-butyl-5-chloro-2-methylphenyl)-3-[1-(difluoromethyl)pyrazol-3-yl]-5,6-dimethyl-1H-pyridin-4-one has a molecular weight of 419.90 g/mol, XLogP of 6.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-5-chloro-2-methylphenyl)-3-[1-(difluoromethyl)pyrazol-3-yl]-5,6-dimethyl-1H-pyridin-4-one is sourced from PubChem (CID 169249982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).