4,6-dimethyl-1-[[1-(2-methylphenyl)-3-phenylpyrazol-4-yl]methylideneamino]-2-oxopyridine-3-carbonitrile

C25H21N5O — CID 23350544

IUPAC4,6-dimethyl-1-[[1-(2-methylphenyl)-3-phenylpyrazol-4-yl]methylideneamino]-2-oxopyridine-3-carbonitrile
SMILESCc1ccccc1-n1cc(C=Nn2c(C)cc(C)c(C#N)c2=O)c(-c2ccccc2)n1
InChIInChI=1S/C25H21N5O/c1-17-9-7-8-12-23(17)29-16-21(24(28-29)20-10-5-4-6-11-20)15-27-30-19(3)13-18(2)22(14-26)25(30)31/h4-13,15-16H,1-3H3
InChIKeyCKMIIHVIIOIJCA-UHFFFAOYSA-N
MW407.48 g/mol
LogP4.38
Rot. Bonds4

About 4,6-dimethyl-1-[[1-(2-methylphenyl)-3-phenylpyrazol-4-yl]methylideneamino]-2-oxopyridine-3-carbonitrile

4,6-dimethyl-1-[[1-(2-methylphenyl)-3-phenylpyrazol-4-yl]methylideneamino]-2-oxopyridine-3-carbonitrile (PubChem CID 23350544) has the molecular formula C25H21N5O and a molecular weight of 407.48 g/mol. Its IUPAC name is 4,6-dimethyl-1-[[1-(2-methylphenyl)-3-phenylpyrazol-4-yl]methylideneamino]-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name4,6-dimethyl-1-[[1-(2-methylphenyl)-3-phenylpyrazol-4-yl]methylideneamino]-2-oxopyridine-3-carbonitrile
PubChem CID23350544
Molecular FormulaC25H21N5O
Molecular Weight407.48 g/mol
Exact Mass407.17
IUPAC Name4,6-dimethyl-1-[[1-(2-methylphenyl)-3-phenylpyrazol-4-yl]methylideneamino]-2-oxopyridine-3-carbonitrile
SMILESCc1ccccc1-n1cc(C=Nn2c(C)cc(C)c(C#N)c2=O)c(-c2ccccc2)n1
InChIInChI=1S/C25H21N5O/c1-17-9-7-8-12-23(17)29-16-21(24(28-29)20-10-5-4-6-11-20)15-27-30-19(3)13-18(2)22(14-26)25(30)31/h4-13,15-16H,1-3H3
InChIKeyCKMIIHVIIOIJCA-UHFFFAOYSA-N
XLogP4.38
TPSA75.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.48
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-1-[[1-(2-methylphenyl)-3-phenylpyrazol-4-yl]methylideneamino]-2-oxopyridine-3-carbonitrile?
The IUPAC name of 4,6-dimethyl-1-[[1-(2-methylphenyl)-3-phenylpyrazol-4-yl]methylideneamino]-2-oxopyridine-3-carbonitrile (CID 23350544) is 4,6-dimethyl-1-[[1-(2-methylphenyl)-3-phenylpyrazol-4-yl]methylideneamino]-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 4,6-dimethyl-1-[[1-(2-methylphenyl)-3-phenylpyrazol-4-yl]methylideneamino]-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 4,6-dimethyl-1-[[1-(2-methylphenyl)-3-phenylpyrazol-4-yl]methylideneamino]-2-oxopyridine-3-carbonitrile is Cc1ccccc1-n1cc(C=Nn2c(C)cc(C)c(C#N)c2=O)c(-c2ccccc2)n1.
What is the InChIKey of 4,6-dimethyl-1-[[1-(2-methylphenyl)-3-phenylpyrazol-4-yl]methylideneamino]-2-oxopyridine-3-carbonitrile?
The InChIKey is CKMIIHVIIOIJCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O/c1-17-9-7-8-12-23(17)29-16-21(24(28-29)20-10-5-4-6-11-20)15-27-30-19(3)13-18(2)22(14-26)25(30)31/h4-13,15-16H,1-3H3.
What are the key properties of 4,6-dimethyl-1-[[1-(2-methylphenyl)-3-phenylpyrazol-4-yl]methylideneamino]-2-oxopyridine-3-carbonitrile?
4,6-dimethyl-1-[[1-(2-methylphenyl)-3-phenylpyrazol-4-yl]methylideneamino]-2-oxopyridine-3-carbonitrile has a molecular weight of 407.48 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-1-[[1-(2-methylphenyl)-3-phenylpyrazol-4-yl]methylideneamino]-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 23350544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).