3-[[2-[4-(4,4-dimethyl-5-oxo-1H-pyrazol-3-yl)-2,3-difluoroanilino]-6-oxocyclohexen-1-yl]methyl]benzonitrile

C25H22F2N4O2 — CID 11518003

IUPAC3-[[2-[4-(4,4-dimethyl-5-oxo-1H-pyrazol-3-yl)-2,3-difluoroanilino]-6-oxocyclohexen-1-yl]methyl]benzonitrile
SMILESCC1(C)C(=O)NN=C1c1ccc(NC2=C(Cc3cccc(C#N)c3)C(=O)CCC2)c(F)c1F
InChIInChI=1S/C25H22F2N4O2/c1-25(2)23(30-31-24(25)33)16-9-10-19(22(27)21(16)26)29-18-7-4-8-20(32)17(18)12-14-5-3-6-15(11-14)13-28/h3,5-6,9-11,29H,4,7-8,12H2,1-2H3,(H,31,33)
InChIKeyQKJWSSOBUZRRQM-UHFFFAOYSA-N
MW448.47 g/mol
LogP4.36
Rot. Bonds5

About 3-[[2-[4-(4,4-dimethyl-5-oxo-1H-pyrazol-3-yl)-2,3-difluoroanilino]-6-oxocyclohexen-1-yl]methyl]benzonitrile

3-[[2-[4-(4,4-dimethyl-5-oxo-1H-pyrazol-3-yl)-2,3-difluoroanilino]-6-oxocyclohexen-1-yl]methyl]benzonitrile (PubChem CID 11518003) has the molecular formula C25H22F2N4O2 and a molecular weight of 448.47 g/mol. Its IUPAC name is 3-[[2-[4-(4,4-dimethyl-5-oxo-1H-pyrazol-3-yl)-2,3-difluoroanilino]-6-oxocyclohexen-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[2-[4-(4,4-dimethyl-5-oxo-1H-pyrazol-3-yl)-2,3-difluoroanilino]-6-oxocyclohexen-1-yl]methyl]benzonitrile
PubChem CID11518003
Molecular FormulaC25H22F2N4O2
Molecular Weight448.47 g/mol
Exact Mass448.17
IUPAC Name3-[[2-[4-(4,4-dimethyl-5-oxo-1H-pyrazol-3-yl)-2,3-difluoroanilino]-6-oxocyclohexen-1-yl]methyl]benzonitrile
SMILESCC1(C)C(=O)NN=C1c1ccc(NC2=C(Cc3cccc(C#N)c3)C(=O)CCC2)c(F)c1F
InChIInChI=1S/C25H22F2N4O2/c1-25(2)23(30-31-24(25)33)16-9-10-19(22(27)21(16)26)29-18-7-4-8-20(32)17(18)12-14-5-3-6-15(11-14)13-28/h3,5-6,9-11,29H,4,7-8,12H2,1-2H3,(H,31,33)
InChIKeyQKJWSSOBUZRRQM-UHFFFAOYSA-N
XLogP4.36
TPSA94.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-(4,4-dimethyl-5-oxo-1H-pyrazol-3-yl)-2,3-difluoroanilino]-6-oxocyclohexen-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[2-[4-(4,4-dimethyl-5-oxo-1H-pyrazol-3-yl)-2,3-difluoroanilino]-6-oxocyclohexen-1-yl]methyl]benzonitrile (CID 11518003) is 3-[[2-[4-(4,4-dimethyl-5-oxo-1H-pyrazol-3-yl)-2,3-difluoroanilino]-6-oxocyclohexen-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[2-[4-(4,4-dimethyl-5-oxo-1H-pyrazol-3-yl)-2,3-difluoroanilino]-6-oxocyclohexen-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[2-[4-(4,4-dimethyl-5-oxo-1H-pyrazol-3-yl)-2,3-difluoroanilino]-6-oxocyclohexen-1-yl]methyl]benzonitrile is CC1(C)C(=O)NN=C1c1ccc(NC2=C(Cc3cccc(C#N)c3)C(=O)CCC2)c(F)c1F.
What is the InChIKey of 3-[[2-[4-(4,4-dimethyl-5-oxo-1H-pyrazol-3-yl)-2,3-difluoroanilino]-6-oxocyclohexen-1-yl]methyl]benzonitrile?
The InChIKey is QKJWSSOBUZRRQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N4O2/c1-25(2)23(30-31-24(25)33)16-9-10-19(22(27)21(16)26)29-18-7-4-8-20(32)17(18)12-14-5-3-6-15(11-14)13-28/h3,5-6,9-11,29H,4,7-8,12H2,1-2H3,(H,31,33).
What are the key properties of 3-[[2-[4-(4,4-dimethyl-5-oxo-1H-pyrazol-3-yl)-2,3-difluoroanilino]-6-oxocyclohexen-1-yl]methyl]benzonitrile?
3-[[2-[4-(4,4-dimethyl-5-oxo-1H-pyrazol-3-yl)-2,3-difluoroanilino]-6-oxocyclohexen-1-yl]methyl]benzonitrile has a molecular weight of 448.47 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[4-(4,4-dimethyl-5-oxo-1H-pyrazol-3-yl)-2,3-difluoroanilino]-6-oxocyclohexen-1-yl]methyl]benzonitrile is sourced from PubChem (CID 11518003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).