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

C23H28ClN3O — CID 169249934

IUPAC6-(4-tert-butyl-5-chloro-2-methylphenyl)-2-methyl-3-(1-propan-2-ylpyrazol-4-yl)-1H-pyridin-4-one
SMILESCc1cc(C(C)(C)C)c(Cl)cc1-c1cc(=O)c(-c2cnn(C(C)C)c2)c(C)[nH]1
InChIInChI=1S/C23H28ClN3O/c1-13(2)27-12-16(11-25-27)22-15(4)26-20(10-21(22)28)17-9-19(24)18(8-14(17)3)23(5,6)7/h8-13H,1-7H3,(H,26,28)
InChIKeySHFVNVBXQDICQY-UHFFFAOYSA-N
MW397.95 g/mol
LogP6.05
Rot. Bonds3

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

6-(4-tert-butyl-5-chloro-2-methylphenyl)-2-methyl-3-(1-propan-2-ylpyrazol-4-yl)-1H-pyridin-4-one (PubChem CID 169249934) has the molecular formula C23H28ClN3O and a molecular weight of 397.95 g/mol. Its IUPAC name is 6-(4-tert-butyl-5-chloro-2-methylphenyl)-2-methyl-3-(1-propan-2-ylpyrazol-4-yl)-1H-pyridin-4-one.

Molecular Properties

Compound Name6-(4-tert-butyl-5-chloro-2-methylphenyl)-2-methyl-3-(1-propan-2-ylpyrazol-4-yl)-1H-pyridin-4-one
PubChem CID169249934
Molecular FormulaC23H28ClN3O
Molecular Weight397.95 g/mol
Exact Mass397.19
IUPAC Name6-(4-tert-butyl-5-chloro-2-methylphenyl)-2-methyl-3-(1-propan-2-ylpyrazol-4-yl)-1H-pyridin-4-one
SMILESCc1cc(C(C)(C)C)c(Cl)cc1-c1cc(=O)c(-c2cnn(C(C)C)c2)c(C)[nH]1
InChIInChI=1S/C23H28ClN3O/c1-13(2)27-12-16(11-25-27)22-15(4)26-20(10-21(22)28)17-9-19(24)18(8-14(17)3)23(5,6)7/h8-13H,1-7H3,(H,26,28)
InChIKeySHFVNVBXQDICQY-UHFFFAOYSA-N
XLogP6.05
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.95
LogP ≤ 56.05
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-propan-2-ylpyrazol-4-yl)-1H-pyridin-4-one?
The IUPAC name of 6-(4-tert-butyl-5-chloro-2-methylphenyl)-2-methyl-3-(1-propan-2-ylpyrazol-4-yl)-1H-pyridin-4-one (CID 169249934) is 6-(4-tert-butyl-5-chloro-2-methylphenyl)-2-methyl-3-(1-propan-2-ylpyrazol-4-yl)-1H-pyridin-4-one.
What is the SMILES notation for 6-(4-tert-butyl-5-chloro-2-methylphenyl)-2-methyl-3-(1-propan-2-ylpyrazol-4-yl)-1H-pyridin-4-one?
The canonical SMILES for 6-(4-tert-butyl-5-chloro-2-methylphenyl)-2-methyl-3-(1-propan-2-ylpyrazol-4-yl)-1H-pyridin-4-one is Cc1cc(C(C)(C)C)c(Cl)cc1-c1cc(=O)c(-c2cnn(C(C)C)c2)c(C)[nH]1.
What is the InChIKey of 6-(4-tert-butyl-5-chloro-2-methylphenyl)-2-methyl-3-(1-propan-2-ylpyrazol-4-yl)-1H-pyridin-4-one?
The InChIKey is SHFVNVBXQDICQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O/c1-13(2)27-12-16(11-25-27)22-15(4)26-20(10-21(22)28)17-9-19(24)18(8-14(17)3)23(5,6)7/h8-13H,1-7H3,(H,26,28).
What are the key properties of 6-(4-tert-butyl-5-chloro-2-methylphenyl)-2-methyl-3-(1-propan-2-ylpyrazol-4-yl)-1H-pyridin-4-one?
6-(4-tert-butyl-5-chloro-2-methylphenyl)-2-methyl-3-(1-propan-2-ylpyrazol-4-yl)-1H-pyridin-4-one has a molecular weight of 397.95 g/mol, XLogP of 6.05, 3 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-propan-2-ylpyrazol-4-yl)-1H-pyridin-4-one is sourced from PubChem (CID 169249934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).