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

C20H16N6O — CID 135355160

IUPAC2-[4-[1-methyl-4-(1-methylpyrazol-4-yl)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile
SMILESCn1cc(-c2cc(=O)n(C)cc2-c2cnn(-c3ccccc3C#N)c2)cn1
InChIInChI=1S/C20H16N6O/c1-24-13-18(17(7-20(24)27)15-9-22-25(2)11-15)16-10-23-26(12-16)19-6-4-3-5-14(19)8-21/h3-7,9-13H,1-2H3
InChIKeyBQEVFBXVVWBNKR-UHFFFAOYSA-N
MW356.39 g/mol
LogP2.51
Rot. Bonds3

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

2-[4-[1-methyl-4-(1-methylpyrazol-4-yl)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile (PubChem CID 135355160) has the molecular formula C20H16N6O and a molecular weight of 356.39 g/mol. Its IUPAC name is 2-[4-[1-methyl-4-(1-methylpyrazol-4-yl)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-[1-methyl-4-(1-methylpyrazol-4-yl)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile
PubChem CID135355160
Molecular FormulaC20H16N6O
Molecular Weight356.39 g/mol
Exact Mass356.14
IUPAC Name2-[4-[1-methyl-4-(1-methylpyrazol-4-yl)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile
SMILESCn1cc(-c2cc(=O)n(C)cc2-c2cnn(-c3ccccc3C#N)c2)cn1
InChIInChI=1S/C20H16N6O/c1-24-13-18(17(7-20(24)27)15-9-22-25(2)11-15)16-10-23-26(12-16)19-6-4-3-5-14(19)8-21/h3-7,9-13H,1-2H3
InChIKeyBQEVFBXVVWBNKR-UHFFFAOYSA-N
XLogP2.51
TPSA81.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 52.51
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-[1-methyl-4-(1-methylpyrazol-4-yl)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile?
The IUPAC name of 2-[4-[1-methyl-4-(1-methylpyrazol-4-yl)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile (CID 135355160) is 2-[4-[1-methyl-4-(1-methylpyrazol-4-yl)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile.
What is the SMILES notation for 2-[4-[1-methyl-4-(1-methylpyrazol-4-yl)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile?
The canonical SMILES for 2-[4-[1-methyl-4-(1-methylpyrazol-4-yl)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile is Cn1cc(-c2cc(=O)n(C)cc2-c2cnn(-c3ccccc3C#N)c2)cn1.
What is the InChIKey of 2-[4-[1-methyl-4-(1-methylpyrazol-4-yl)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile?
The InChIKey is BQEVFBXVVWBNKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6O/c1-24-13-18(17(7-20(24)27)15-9-22-25(2)11-15)16-10-23-26(12-16)19-6-4-3-5-14(19)8-21/h3-7,9-13H,1-2H3.
What are the key properties of 2-[4-[1-methyl-4-(1-methylpyrazol-4-yl)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile?
2-[4-[1-methyl-4-(1-methylpyrazol-4-yl)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile has a molecular weight of 356.39 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-methyl-4-(1-methylpyrazol-4-yl)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 135355160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).