1-[(2,4-dimethylphenyl)methyl]-6-[3-(1-methylpyrazol-4-yl)phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile

C26H21F3N4O — CID 59726868

IUPAC1-[(2,4-dimethylphenyl)methyl]-6-[3-(1-methylpyrazol-4-yl)phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCc1ccc(Cn2c(-c3cccc(-c4cnn(C)c4)c3)cc(C(F)(F)F)c(C#N)c2=O)c(C)c1
InChIInChI=1S/C26H21F3N4O/c1-16-7-8-20(17(2)9-16)15-33-24(11-23(26(27,28)29)22(12-30)25(33)34)19-6-4-5-18(10-19)21-13-31-32(3)14-21/h4-11,13-14H,15H2,1-3H3
InChIKeyVVUZQDGGAOSIKH-UHFFFAOYSA-N
MW462.48 g/mol
LogP5.47
Rot. Bonds4

About 1-[(2,4-dimethylphenyl)methyl]-6-[3-(1-methylpyrazol-4-yl)phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile

1-[(2,4-dimethylphenyl)methyl]-6-[3-(1-methylpyrazol-4-yl)phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 59726868) has the molecular formula C26H21F3N4O and a molecular weight of 462.48 g/mol. Its IUPAC name is 1-[(2,4-dimethylphenyl)methyl]-6-[3-(1-methylpyrazol-4-yl)phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name1-[(2,4-dimethylphenyl)methyl]-6-[3-(1-methylpyrazol-4-yl)phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID59726868
Molecular FormulaC26H21F3N4O
Molecular Weight462.48 g/mol
Exact Mass462.17
IUPAC Name1-[(2,4-dimethylphenyl)methyl]-6-[3-(1-methylpyrazol-4-yl)phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCc1ccc(Cn2c(-c3cccc(-c4cnn(C)c4)c3)cc(C(F)(F)F)c(C#N)c2=O)c(C)c1
InChIInChI=1S/C26H21F3N4O/c1-16-7-8-20(17(2)9-16)15-33-24(11-23(26(27,28)29)22(12-30)25(33)34)19-6-4-5-18(10-19)21-13-31-32(3)14-21/h4-11,13-14H,15H2,1-3H3
InChIKeyVVUZQDGGAOSIKH-UHFFFAOYSA-N
XLogP5.47
TPSA63.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.48
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethylphenyl)methyl]-6-[3-(1-methylpyrazol-4-yl)phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 1-[(2,4-dimethylphenyl)methyl]-6-[3-(1-methylpyrazol-4-yl)phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 59726868) is 1-[(2,4-dimethylphenyl)methyl]-6-[3-(1-methylpyrazol-4-yl)phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 1-[(2,4-dimethylphenyl)methyl]-6-[3-(1-methylpyrazol-4-yl)phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 1-[(2,4-dimethylphenyl)methyl]-6-[3-(1-methylpyrazol-4-yl)phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile is Cc1ccc(Cn2c(-c3cccc(-c4cnn(C)c4)c3)cc(C(F)(F)F)c(C#N)c2=O)c(C)c1.
What is the InChIKey of 1-[(2,4-dimethylphenyl)methyl]-6-[3-(1-methylpyrazol-4-yl)phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is VVUZQDGGAOSIKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N4O/c1-16-7-8-20(17(2)9-16)15-33-24(11-23(26(27,28)29)22(12-30)25(33)34)19-6-4-5-18(10-19)21-13-31-32(3)14-21/h4-11,13-14H,15H2,1-3H3.
What are the key properties of 1-[(2,4-dimethylphenyl)methyl]-6-[3-(1-methylpyrazol-4-yl)phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
1-[(2,4-dimethylphenyl)methyl]-6-[3-(1-methylpyrazol-4-yl)phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 462.48 g/mol, XLogP of 5.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethylphenyl)methyl]-6-[3-(1-methylpyrazol-4-yl)phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 59726868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).