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

C23H26ClN3O — CID 169249896

IUPAC6-(4-tert-butyl-5-chloro-2-methylphenyl)-3-(1-cyclopropylpyrazol-4-yl)-2-methyl-1H-pyridin-4-one
SMILESCc1cc(C(C)(C)C)c(Cl)cc1-c1cc(=O)c(-c2cnn(C3CC3)c2)c(C)[nH]1
InChIInChI=1S/C23H26ClN3O/c1-13-8-18(23(3,4)5)19(24)9-17(13)20-10-21(28)22(14(2)26-20)15-11-25-27(12-15)16-6-7-16/h8-12,16H,6-7H2,1-5H3,(H,26,28)
InChIKeyWWACXJVULDDRFV-UHFFFAOYSA-N
MW395.93 g/mol
LogP5.81
Rot. Bonds3

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

6-(4-tert-butyl-5-chloro-2-methylphenyl)-3-(1-cyclopropylpyrazol-4-yl)-2-methyl-1H-pyridin-4-one (PubChem CID 169249896) has the molecular formula C23H26ClN3O and a molecular weight of 395.93 g/mol. Its IUPAC name is 6-(4-tert-butyl-5-chloro-2-methylphenyl)-3-(1-cyclopropylpyrazol-4-yl)-2-methyl-1H-pyridin-4-one.

Molecular Properties

Compound Name6-(4-tert-butyl-5-chloro-2-methylphenyl)-3-(1-cyclopropylpyrazol-4-yl)-2-methyl-1H-pyridin-4-one
PubChem CID169249896
Molecular FormulaC23H26ClN3O
Molecular Weight395.93 g/mol
Exact Mass395.18
IUPAC Name6-(4-tert-butyl-5-chloro-2-methylphenyl)-3-(1-cyclopropylpyrazol-4-yl)-2-methyl-1H-pyridin-4-one
SMILESCc1cc(C(C)(C)C)c(Cl)cc1-c1cc(=O)c(-c2cnn(C3CC3)c2)c(C)[nH]1
InChIInChI=1S/C23H26ClN3O/c1-13-8-18(23(3,4)5)19(24)9-17(13)20-10-21(28)22(14(2)26-20)15-11-25-27(12-15)16-6-7-16/h8-12,16H,6-7H2,1-5H3,(H,26,28)
InChIKeyWWACXJVULDDRFV-UHFFFAOYSA-N
XLogP5.81
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.93
LogP ≤ 55.81
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-(1-cyclopropylpyrazol-4-yl)-2-methyl-1H-pyridin-4-one?
The IUPAC name of 6-(4-tert-butyl-5-chloro-2-methylphenyl)-3-(1-cyclopropylpyrazol-4-yl)-2-methyl-1H-pyridin-4-one (CID 169249896) is 6-(4-tert-butyl-5-chloro-2-methylphenyl)-3-(1-cyclopropylpyrazol-4-yl)-2-methyl-1H-pyridin-4-one.
What is the SMILES notation for 6-(4-tert-butyl-5-chloro-2-methylphenyl)-3-(1-cyclopropylpyrazol-4-yl)-2-methyl-1H-pyridin-4-one?
The canonical SMILES for 6-(4-tert-butyl-5-chloro-2-methylphenyl)-3-(1-cyclopropylpyrazol-4-yl)-2-methyl-1H-pyridin-4-one is Cc1cc(C(C)(C)C)c(Cl)cc1-c1cc(=O)c(-c2cnn(C3CC3)c2)c(C)[nH]1.
What is the InChIKey of 6-(4-tert-butyl-5-chloro-2-methylphenyl)-3-(1-cyclopropylpyrazol-4-yl)-2-methyl-1H-pyridin-4-one?
The InChIKey is WWACXJVULDDRFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O/c1-13-8-18(23(3,4)5)19(24)9-17(13)20-10-21(28)22(14(2)26-20)15-11-25-27(12-15)16-6-7-16/h8-12,16H,6-7H2,1-5H3,(H,26,28).
What are the key properties of 6-(4-tert-butyl-5-chloro-2-methylphenyl)-3-(1-cyclopropylpyrazol-4-yl)-2-methyl-1H-pyridin-4-one?
6-(4-tert-butyl-5-chloro-2-methylphenyl)-3-(1-cyclopropylpyrazol-4-yl)-2-methyl-1H-pyridin-4-one has a molecular weight of 395.93 g/mol, XLogP of 5.81, 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)-3-(1-cyclopropylpyrazol-4-yl)-2-methyl-1H-pyridin-4-one is sourced from PubChem (CID 169249896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).