2-[2-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile

C22H24N6O2 — CID 4692359

About 2-[2-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile

2-[2-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile (PubChem CID 4692359) has the molecular formula C22H24N6O2 and a molecular weight of 404.47 g/mol. Its IUPAC name is 2-[2-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 2-[2-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile
• PubChem CID: 4692359
• Molecular Formula: C22H24N6O2
• Molecular Weight: 404.47 g/mol
• Exact Mass: 404.20
• IUPAC Name: 2-[2-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile
• SMILES: COCc1cc(C)nc(NN=Cc2c(C)[nH]n(-c3ccc(C)c(C)c3)c2=O)c1C#N
• InChI: InChI=1S/C22H24N6O2/c1-13-6-7-18(8-14(13)2)28-22(29)20(16(4)27-28)11-24-26-21-19(10-23)17(12-30-5)9-15(3)25-21/h6-9,11,27H,12H2,1-5H3,(H,25,26)
• InChIKey: GACYHDXQGIWQAM-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 108.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.47
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile?

The IUPAC name of 2-[2-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile (CID 4692359) is 2-[2-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile.

What is the SMILES notation for 2-[2-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile?

The canonical SMILES for 2-[2-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile is COCc1cc(C)nc(NN=Cc2c(C)[nH]n(-c3ccc(C)c(C)c3)c2=O)c1C#N.

What is the InChIKey of 2-[2-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile?

The InChIKey is GACYHDXQGIWQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O2/c1-13-6-7-18(8-14(13)2)28-22(29)20(16(4)27-28)11-24-26-21-19(10-23)17(12-30-5)9-15(3)25-21/h6-9,11,27H,12H2,1-5H3,(H,25,26).

What are the key properties of 2-[2-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile?

2-[2-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile has a molecular weight of 404.47 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile is sourced from PubChem (CID 4692359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).