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

C23H19N5O — CID 135355375

IUPAC2-[4-[4-(6-ethyl-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile
SMILESCCc1ccc(-c2cc(=O)n(C)cc2-c2cnn(-c3ccccc3C#N)c2)cn1
InChIInChI=1S/C23H19N5O/c1-3-19-9-8-17(12-25-19)20-10-23(29)27(2)15-21(20)18-13-26-28(14-18)22-7-5-4-6-16(22)11-24/h4-10,12-15H,3H2,1-2H3
InChIKeyNGDGGZWEOQNWSD-UHFFFAOYSA-N
MW381.44 g/mol
LogP3.73
Rot. Bonds4

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

2-[4-[4-(6-ethyl-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile (PubChem CID 135355375) has the molecular formula C23H19N5O and a molecular weight of 381.44 g/mol. Its IUPAC name is 2-[4-[4-(6-ethyl-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-[4-(6-ethyl-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile
PubChem CID135355375
Molecular FormulaC23H19N5O
Molecular Weight381.44 g/mol
Exact Mass381.16
IUPAC Name2-[4-[4-(6-ethyl-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile
SMILESCCc1ccc(-c2cc(=O)n(C)cc2-c2cnn(-c3ccccc3C#N)c2)cn1
InChIInChI=1S/C23H19N5O/c1-3-19-9-8-17(12-25-19)20-10-23(29)27(2)15-21(20)18-13-26-28(14-18)22-7-5-4-6-16(22)11-24/h4-10,12-15H,3H2,1-2H3
InChIKeyNGDGGZWEOQNWSD-UHFFFAOYSA-N
XLogP3.73
TPSA76.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(6-ethyl-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile?
The IUPAC name of 2-[4-[4-(6-ethyl-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile (CID 135355375) is 2-[4-[4-(6-ethyl-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile.
What is the SMILES notation for 2-[4-[4-(6-ethyl-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile?
The canonical SMILES for 2-[4-[4-(6-ethyl-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile is CCc1ccc(-c2cc(=O)n(C)cc2-c2cnn(-c3ccccc3C#N)c2)cn1.
What is the InChIKey of 2-[4-[4-(6-ethyl-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile?
The InChIKey is NGDGGZWEOQNWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O/c1-3-19-9-8-17(12-25-19)20-10-23(29)27(2)15-21(20)18-13-26-28(14-18)22-7-5-4-6-16(22)11-24/h4-10,12-15H,3H2,1-2H3.
What are the key properties of 2-[4-[4-(6-ethyl-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile?
2-[4-[4-(6-ethyl-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile has a molecular weight of 381.44 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(6-ethyl-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 135355375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).