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

C32H25F3N4O — CID 59726843

IUPAC6-[3-(1-benzylpyrazol-4-yl)phenyl]-1-[(2,4-dimethylphenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCc1ccc(Cn2c(-c3cccc(-c4cnn(Cc5ccccc5)c4)c3)cc(C(F)(F)F)c(C#N)c2=O)c(C)c1
InChIInChI=1S/C32H25F3N4O/c1-21-11-12-26(22(2)13-21)20-39-30(15-29(32(33,34)35)28(16-36)31(39)40)25-10-6-9-24(14-25)27-17-37-38(19-27)18-23-7-4-3-5-8-23/h3-15,17,19H,18,20H2,1-2H3
InChIKeyLJCKIVDAPODFNQ-UHFFFAOYSA-N
MW538.57 g/mol
LogP6.98
Rot. Bonds6

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

6-[3-(1-benzylpyrazol-4-yl)phenyl]-1-[(2,4-dimethylphenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 59726843) has the molecular formula C32H25F3N4O and a molecular weight of 538.57 g/mol. Its IUPAC name is 6-[3-(1-benzylpyrazol-4-yl)phenyl]-1-[(2,4-dimethylphenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[3-(1-benzylpyrazol-4-yl)phenyl]-1-[(2,4-dimethylphenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID59726843
Molecular FormulaC32H25F3N4O
Molecular Weight538.57 g/mol
Exact Mass538.20
IUPAC Name6-[3-(1-benzylpyrazol-4-yl)phenyl]-1-[(2,4-dimethylphenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCc1ccc(Cn2c(-c3cccc(-c4cnn(Cc5ccccc5)c4)c3)cc(C(F)(F)F)c(C#N)c2=O)c(C)c1
InChIInChI=1S/C32H25F3N4O/c1-21-11-12-26(22(2)13-21)20-39-30(15-29(32(33,34)35)28(16-36)31(39)40)25-10-6-9-24(14-25)27-17-37-38(19-27)18-23-7-4-3-5-8-23/h3-15,17,19H,18,20H2,1-2H3
InChIKeyLJCKIVDAPODFNQ-UHFFFAOYSA-N
XLogP6.98
TPSA63.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.57
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(1-benzylpyrazol-4-yl)phenyl]-1-[(2,4-dimethylphenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 6-[3-(1-benzylpyrazol-4-yl)phenyl]-1-[(2,4-dimethylphenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 59726843) is 6-[3-(1-benzylpyrazol-4-yl)phenyl]-1-[(2,4-dimethylphenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-[3-(1-benzylpyrazol-4-yl)phenyl]-1-[(2,4-dimethylphenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 6-[3-(1-benzylpyrazol-4-yl)phenyl]-1-[(2,4-dimethylphenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile is Cc1ccc(Cn2c(-c3cccc(-c4cnn(Cc5ccccc5)c4)c3)cc(C(F)(F)F)c(C#N)c2=O)c(C)c1.
What is the InChIKey of 6-[3-(1-benzylpyrazol-4-yl)phenyl]-1-[(2,4-dimethylphenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is LJCKIVDAPODFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25F3N4O/c1-21-11-12-26(22(2)13-21)20-39-30(15-29(32(33,34)35)28(16-36)31(39)40)25-10-6-9-24(14-25)27-17-37-38(19-27)18-23-7-4-3-5-8-23/h3-15,17,19H,18,20H2,1-2H3.
What are the key properties of 6-[3-(1-benzylpyrazol-4-yl)phenyl]-1-[(2,4-dimethylphenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
6-[3-(1-benzylpyrazol-4-yl)phenyl]-1-[(2,4-dimethylphenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 538.57 g/mol, XLogP of 6.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(1-benzylpyrazol-4-yl)phenyl]-1-[(2,4-dimethylphenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 59726843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).