4-[6-(4-tert-butyl-5-chloro-2-methylphenyl)-2-methyl-4-oxo-1H-pyridin-3-yl]-1-methylpyrazole-3-carbonitrile

C22H23ClN4O — CID 169249861

IUPAC4-[6-(4-tert-butyl-5-chloro-2-methylphenyl)-2-methyl-4-oxo-1H-pyridin-3-yl]-1-methylpyrazole-3-carbonitrile
SMILESCc1cc(C(C)(C)C)c(Cl)cc1-c1cc(=O)c(-c2cn(C)nc2C#N)c(C)[nH]1
InChIInChI=1S/C22H23ClN4O/c1-12-7-16(22(3,4)5)17(23)8-14(12)18-9-20(28)21(13(2)25-18)15-11-27(6)26-19(15)10-24/h7-9,11H,1-6H3,(H,25,28)
InChIKeyMPOCSFQOOJXMSQ-UHFFFAOYSA-N
MW394.91 g/mol
LogP4.88
Rot. Bonds2

About 4-[6-(4-tert-butyl-5-chloro-2-methylphenyl)-2-methyl-4-oxo-1H-pyridin-3-yl]-1-methylpyrazole-3-carbonitrile

4-[6-(4-tert-butyl-5-chloro-2-methylphenyl)-2-methyl-4-oxo-1H-pyridin-3-yl]-1-methylpyrazole-3-carbonitrile (PubChem CID 169249861) has the molecular formula C22H23ClN4O and a molecular weight of 394.91 g/mol. Its IUPAC name is 4-[6-(4-tert-butyl-5-chloro-2-methylphenyl)-2-methyl-4-oxo-1H-pyridin-3-yl]-1-methylpyrazole-3-carbonitrile.

Molecular Properties

Compound Name4-[6-(4-tert-butyl-5-chloro-2-methylphenyl)-2-methyl-4-oxo-1H-pyridin-3-yl]-1-methylpyrazole-3-carbonitrile
PubChem CID169249861
Molecular FormulaC22H23ClN4O
Molecular Weight394.91 g/mol
Exact Mass394.16
IUPAC Name4-[6-(4-tert-butyl-5-chloro-2-methylphenyl)-2-methyl-4-oxo-1H-pyridin-3-yl]-1-methylpyrazole-3-carbonitrile
SMILESCc1cc(C(C)(C)C)c(Cl)cc1-c1cc(=O)c(-c2cn(C)nc2C#N)c(C)[nH]1
InChIInChI=1S/C22H23ClN4O/c1-12-7-16(22(3,4)5)17(23)8-14(12)18-9-20(28)21(13(2)25-18)15-11-27(6)26-19(15)10-24/h7-9,11H,1-6H3,(H,25,28)
InChIKeyMPOCSFQOOJXMSQ-UHFFFAOYSA-N
XLogP4.88
TPSA74.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.91
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-tert-butyl-5-chloro-2-methylphenyl)-2-methyl-4-oxo-1H-pyridin-3-yl]-1-methylpyrazole-3-carbonitrile?
The IUPAC name of 4-[6-(4-tert-butyl-5-chloro-2-methylphenyl)-2-methyl-4-oxo-1H-pyridin-3-yl]-1-methylpyrazole-3-carbonitrile (CID 169249861) is 4-[6-(4-tert-butyl-5-chloro-2-methylphenyl)-2-methyl-4-oxo-1H-pyridin-3-yl]-1-methylpyrazole-3-carbonitrile.
What is the SMILES notation for 4-[6-(4-tert-butyl-5-chloro-2-methylphenyl)-2-methyl-4-oxo-1H-pyridin-3-yl]-1-methylpyrazole-3-carbonitrile?
The canonical SMILES for 4-[6-(4-tert-butyl-5-chloro-2-methylphenyl)-2-methyl-4-oxo-1H-pyridin-3-yl]-1-methylpyrazole-3-carbonitrile is Cc1cc(C(C)(C)C)c(Cl)cc1-c1cc(=O)c(-c2cn(C)nc2C#N)c(C)[nH]1.
What is the InChIKey of 4-[6-(4-tert-butyl-5-chloro-2-methylphenyl)-2-methyl-4-oxo-1H-pyridin-3-yl]-1-methylpyrazole-3-carbonitrile?
The InChIKey is MPOCSFQOOJXMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O/c1-12-7-16(22(3,4)5)17(23)8-14(12)18-9-20(28)21(13(2)25-18)15-11-27(6)26-19(15)10-24/h7-9,11H,1-6H3,(H,25,28).
What are the key properties of 4-[6-(4-tert-butyl-5-chloro-2-methylphenyl)-2-methyl-4-oxo-1H-pyridin-3-yl]-1-methylpyrazole-3-carbonitrile?
4-[6-(4-tert-butyl-5-chloro-2-methylphenyl)-2-methyl-4-oxo-1H-pyridin-3-yl]-1-methylpyrazole-3-carbonitrile has a molecular weight of 394.91 g/mol, XLogP of 4.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-tert-butyl-5-chloro-2-methylphenyl)-2-methyl-4-oxo-1H-pyridin-3-yl]-1-methylpyrazole-3-carbonitrile is sourced from PubChem (CID 169249861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).