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

C21H24ClN3O — CID 169249910

IUPAC6-(4-tert-butyl-5-chloro-2-methylphenyl)-2-methyl-3-(1-methylpyrazol-3-yl)-1H-pyridin-4-one
SMILESCc1cc(C(C)(C)C)c(Cl)cc1-c1cc(=O)c(-c2ccn(C)n2)c(C)[nH]1
InChIInChI=1S/C21H24ClN3O/c1-12-9-15(21(3,4)5)16(22)10-14(12)18-11-19(26)20(13(2)23-18)17-7-8-25(6)24-17/h7-11H,1-6H3,(H,23,26)
InChIKeyLUIXXTYDXBWNIA-UHFFFAOYSA-N
MW369.90 g/mol
LogP5.01
Rot. Bonds2

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

6-(4-tert-butyl-5-chloro-2-methylphenyl)-2-methyl-3-(1-methylpyrazol-3-yl)-1H-pyridin-4-one (PubChem CID 169249910) has the molecular formula C21H24ClN3O and a molecular weight of 369.90 g/mol. Its IUPAC name is 6-(4-tert-butyl-5-chloro-2-methylphenyl)-2-methyl-3-(1-methylpyrazol-3-yl)-1H-pyridin-4-one.

Molecular Properties

Compound Name6-(4-tert-butyl-5-chloro-2-methylphenyl)-2-methyl-3-(1-methylpyrazol-3-yl)-1H-pyridin-4-one
PubChem CID169249910
Molecular FormulaC21H24ClN3O
Molecular Weight369.90 g/mol
Exact Mass369.16
IUPAC Name6-(4-tert-butyl-5-chloro-2-methylphenyl)-2-methyl-3-(1-methylpyrazol-3-yl)-1H-pyridin-4-one
SMILESCc1cc(C(C)(C)C)c(Cl)cc1-c1cc(=O)c(-c2ccn(C)n2)c(C)[nH]1
InChIInChI=1S/C21H24ClN3O/c1-12-9-15(21(3,4)5)16(22)10-14(12)18-11-19(26)20(13(2)23-18)17-7-8-25(6)24-17/h7-11H,1-6H3,(H,23,26)
InChIKeyLUIXXTYDXBWNIA-UHFFFAOYSA-N
XLogP5.01
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.90
LogP ≤ 55.01
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)-2-methyl-3-(1-methylpyrazol-3-yl)-1H-pyridin-4-one?
The IUPAC name of 6-(4-tert-butyl-5-chloro-2-methylphenyl)-2-methyl-3-(1-methylpyrazol-3-yl)-1H-pyridin-4-one (CID 169249910) is 6-(4-tert-butyl-5-chloro-2-methylphenyl)-2-methyl-3-(1-methylpyrazol-3-yl)-1H-pyridin-4-one.
What is the SMILES notation for 6-(4-tert-butyl-5-chloro-2-methylphenyl)-2-methyl-3-(1-methylpyrazol-3-yl)-1H-pyridin-4-one?
The canonical SMILES for 6-(4-tert-butyl-5-chloro-2-methylphenyl)-2-methyl-3-(1-methylpyrazol-3-yl)-1H-pyridin-4-one is Cc1cc(C(C)(C)C)c(Cl)cc1-c1cc(=O)c(-c2ccn(C)n2)c(C)[nH]1.
What is the InChIKey of 6-(4-tert-butyl-5-chloro-2-methylphenyl)-2-methyl-3-(1-methylpyrazol-3-yl)-1H-pyridin-4-one?
The InChIKey is LUIXXTYDXBWNIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O/c1-12-9-15(21(3,4)5)16(22)10-14(12)18-11-19(26)20(13(2)23-18)17-7-8-25(6)24-17/h7-11H,1-6H3,(H,23,26).
What are the key properties of 6-(4-tert-butyl-5-chloro-2-methylphenyl)-2-methyl-3-(1-methylpyrazol-3-yl)-1H-pyridin-4-one?
6-(4-tert-butyl-5-chloro-2-methylphenyl)-2-methyl-3-(1-methylpyrazol-3-yl)-1H-pyridin-4-one has a molecular weight of 369.90 g/mol, XLogP of 5.01, 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)-2-methyl-3-(1-methylpyrazol-3-yl)-1H-pyridin-4-one is sourced from PubChem (CID 169249910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).