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

C23H19N5O2 — CID 135355407

IUPAC2-[4-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile
SMILESCc1cc(-c2cc(=O)n(C)cc2-c2cnn(-c3ccccc3C#N)c2)cn(C)c1=O
InChIInChI=1S/C23H19N5O2/c1-15-8-17(12-27(3)23(15)30)19-9-22(29)26(2)14-20(19)18-11-25-28(13-18)21-7-5-4-6-16(21)10-24/h4-9,11-14H,1-3H3
InChIKeyOUSSPZWYWJXOJU-UHFFFAOYSA-N
MW397.44 g/mol
LogP2.78
Rot. Bonds3

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

2-[4-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile (PubChem CID 135355407) has the molecular formula C23H19N5O2 and a molecular weight of 397.44 g/mol. Its IUPAC name is 2-[4-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile
PubChem CID135355407
Molecular FormulaC23H19N5O2
Molecular Weight397.44 g/mol
Exact Mass397.15
IUPAC Name2-[4-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile
SMILESCc1cc(-c2cc(=O)n(C)cc2-c2cnn(-c3ccccc3C#N)c2)cn(C)c1=O
InChIInChI=1S/C23H19N5O2/c1-15-8-17(12-27(3)23(15)30)19-9-22(29)26(2)14-20(19)18-11-25-28(13-18)21-7-5-4-6-16(21)10-24/h4-9,11-14H,1-3H3
InChIKeyOUSSPZWYWJXOJU-UHFFFAOYSA-N
XLogP2.78
TPSA85.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile?
The IUPAC name of 2-[4-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile (CID 135355407) is 2-[4-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile.
What is the SMILES notation for 2-[4-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile?
The canonical SMILES for 2-[4-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile is Cc1cc(-c2cc(=O)n(C)cc2-c2cnn(-c3ccccc3C#N)c2)cn(C)c1=O.
What is the InChIKey of 2-[4-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile?
The InChIKey is OUSSPZWYWJXOJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O2/c1-15-8-17(12-27(3)23(15)30)19-9-22(29)26(2)14-20(19)18-11-25-28(13-18)21-7-5-4-6-16(21)10-24/h4-9,11-14H,1-3H3.
What are the key properties of 2-[4-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile?
2-[4-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile has a molecular weight of 397.44 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 135355407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).