6-(4-tert-butyl-5-chloro-2-methylphenyl)-3-(5-fluoro-1-methylpyrazol-4-yl)-2-methyl-1H-pyridin-4-one

C21H23ClFN3O — CID 169250165

IUPAC6-(4-tert-butyl-5-chloro-2-methylphenyl)-3-(5-fluoro-1-methylpyrazol-4-yl)-2-methyl-1H-pyridin-4-one
SMILESCc1cc(C(C)(C)C)c(Cl)cc1-c1cc(=O)c(-c2cnn(C)c2F)c(C)[nH]1
InChIInChI=1S/C21H23ClFN3O/c1-11-7-15(21(3,4)5)16(22)8-13(11)17-9-18(27)19(12(2)25-17)14-10-24-26(6)20(14)23/h7-10H,1-6H3,(H,25,27)
InChIKeyRPBDETBPDHVEEF-UHFFFAOYSA-N
MW387.89 g/mol
LogP5.15
Rot. Bonds2

About 6-(4-tert-butyl-5-chloro-2-methylphenyl)-3-(5-fluoro-1-methylpyrazol-4-yl)-2-methyl-1H-pyridin-4-one

6-(4-tert-butyl-5-chloro-2-methylphenyl)-3-(5-fluoro-1-methylpyrazol-4-yl)-2-methyl-1H-pyridin-4-one (PubChem CID 169250165) has the molecular formula C21H23ClFN3O and a molecular weight of 387.89 g/mol. Its IUPAC name is 6-(4-tert-butyl-5-chloro-2-methylphenyl)-3-(5-fluoro-1-methylpyrazol-4-yl)-2-methyl-1H-pyridin-4-one.

Molecular Properties

Compound Name6-(4-tert-butyl-5-chloro-2-methylphenyl)-3-(5-fluoro-1-methylpyrazol-4-yl)-2-methyl-1H-pyridin-4-one
PubChem CID169250165
Molecular FormulaC21H23ClFN3O
Molecular Weight387.89 g/mol
Exact Mass387.15
IUPAC Name6-(4-tert-butyl-5-chloro-2-methylphenyl)-3-(5-fluoro-1-methylpyrazol-4-yl)-2-methyl-1H-pyridin-4-one
SMILESCc1cc(C(C)(C)C)c(Cl)cc1-c1cc(=O)c(-c2cnn(C)c2F)c(C)[nH]1
InChIInChI=1S/C21H23ClFN3O/c1-11-7-15(21(3,4)5)16(22)8-13(11)17-9-18(27)19(12(2)25-17)14-10-24-26(6)20(14)23/h7-10H,1-6H3,(H,25,27)
InChIKeyRPBDETBPDHVEEF-UHFFFAOYSA-N
XLogP5.15
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.89
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(4-tert-butyl-5-chloro-2-methylphenyl)-3-(5-fluoro-1-methylpyrazol-4-yl)-2-methyl-1H-pyridin-4-one?
The IUPAC name of 6-(4-tert-butyl-5-chloro-2-methylphenyl)-3-(5-fluoro-1-methylpyrazol-4-yl)-2-methyl-1H-pyridin-4-one (CID 169250165) is 6-(4-tert-butyl-5-chloro-2-methylphenyl)-3-(5-fluoro-1-methylpyrazol-4-yl)-2-methyl-1H-pyridin-4-one.
What is the SMILES notation for 6-(4-tert-butyl-5-chloro-2-methylphenyl)-3-(5-fluoro-1-methylpyrazol-4-yl)-2-methyl-1H-pyridin-4-one?
The canonical SMILES for 6-(4-tert-butyl-5-chloro-2-methylphenyl)-3-(5-fluoro-1-methylpyrazol-4-yl)-2-methyl-1H-pyridin-4-one is Cc1cc(C(C)(C)C)c(Cl)cc1-c1cc(=O)c(-c2cnn(C)c2F)c(C)[nH]1.
What is the InChIKey of 6-(4-tert-butyl-5-chloro-2-methylphenyl)-3-(5-fluoro-1-methylpyrazol-4-yl)-2-methyl-1H-pyridin-4-one?
The InChIKey is RPBDETBPDHVEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFN3O/c1-11-7-15(21(3,4)5)16(22)8-13(11)17-9-18(27)19(12(2)25-17)14-10-24-26(6)20(14)23/h7-10H,1-6H3,(H,25,27).
What are the key properties of 6-(4-tert-butyl-5-chloro-2-methylphenyl)-3-(5-fluoro-1-methylpyrazol-4-yl)-2-methyl-1H-pyridin-4-one?
6-(4-tert-butyl-5-chloro-2-methylphenyl)-3-(5-fluoro-1-methylpyrazol-4-yl)-2-methyl-1H-pyridin-4-one has a molecular weight of 387.89 g/mol, XLogP of 5.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-tert-butyl-5-chloro-2-methylphenyl)-3-(5-fluoro-1-methylpyrazol-4-yl)-2-methyl-1H-pyridin-4-one is sourced from PubChem (CID 169250165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).