5-methyl-2-phenyl-4-[(E)-[(5-phenyl-1,2,4-triazin-3-yl)hydrazinylidene]methyl]-1H-pyrazol-3-one

C20H17N7O — CID 135446679

IUPAC5-methyl-2-phenyl-4-[(E)-[(5-phenyl-1,2,4-triazin-3-yl)hydrazinylidene]methyl]-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1/C=N/Nc1nncc(-c2ccccc2)n1
InChIInChI=1S/C20H17N7O/c1-14-17(19(28)27(26-14)16-10-6-3-7-11-16)12-21-24-20-23-18(13-22-25-20)15-8-4-2-5-9-15/h2-13,26H,1H3,(H,23,24,25)/b21-12+
InChIKeyOWKKQXYVVKQSHP-CIAFOILYSA-N
MW371.40 g/mol
LogP2.77
Rot. Bonds5

About 5-methyl-2-phenyl-4-[(E)-[(5-phenyl-1,2,4-triazin-3-yl)hydrazinylidene]methyl]-1H-pyrazol-3-one

5-methyl-2-phenyl-4-[(E)-[(5-phenyl-1,2,4-triazin-3-yl)hydrazinylidene]methyl]-1H-pyrazol-3-one (PubChem CID 135446679) has the molecular formula C20H17N7O and a molecular weight of 371.40 g/mol. Its IUPAC name is 5-methyl-2-phenyl-4-[(E)-[(5-phenyl-1,2,4-triazin-3-yl)hydrazinylidene]methyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-methyl-2-phenyl-4-[(E)-[(5-phenyl-1,2,4-triazin-3-yl)hydrazinylidene]methyl]-1H-pyrazol-3-one
PubChem CID135446679
Molecular FormulaC20H17N7O
Molecular Weight371.40 g/mol
Exact Mass371.15
IUPAC Name5-methyl-2-phenyl-4-[(E)-[(5-phenyl-1,2,4-triazin-3-yl)hydrazinylidene]methyl]-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1/C=N/Nc1nncc(-c2ccccc2)n1
InChIInChI=1S/C20H17N7O/c1-14-17(19(28)27(26-14)16-10-6-3-7-11-16)12-21-24-20-23-18(13-22-25-20)15-8-4-2-5-9-15/h2-13,26H,1H3,(H,23,24,25)/b21-12+
InChIKeyOWKKQXYVVKQSHP-CIAFOILYSA-N
XLogP2.77
TPSA100.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-phenyl-4-[(E)-[(5-phenyl-1,2,4-triazin-3-yl)hydrazinylidene]methyl]-1H-pyrazol-3-one?
The IUPAC name of 5-methyl-2-phenyl-4-[(E)-[(5-phenyl-1,2,4-triazin-3-yl)hydrazinylidene]methyl]-1H-pyrazol-3-one (CID 135446679) is 5-methyl-2-phenyl-4-[(E)-[(5-phenyl-1,2,4-triazin-3-yl)hydrazinylidene]methyl]-1H-pyrazol-3-one.
What is the SMILES notation for 5-methyl-2-phenyl-4-[(E)-[(5-phenyl-1,2,4-triazin-3-yl)hydrazinylidene]methyl]-1H-pyrazol-3-one?
The canonical SMILES for 5-methyl-2-phenyl-4-[(E)-[(5-phenyl-1,2,4-triazin-3-yl)hydrazinylidene]methyl]-1H-pyrazol-3-one is Cc1[nH]n(-c2ccccc2)c(=O)c1/C=N/Nc1nncc(-c2ccccc2)n1.
What is the InChIKey of 5-methyl-2-phenyl-4-[(E)-[(5-phenyl-1,2,4-triazin-3-yl)hydrazinylidene]methyl]-1H-pyrazol-3-one?
The InChIKey is OWKKQXYVVKQSHP-CIAFOILYSA-N. The full InChI is InChI=1S/C20H17N7O/c1-14-17(19(28)27(26-14)16-10-6-3-7-11-16)12-21-24-20-23-18(13-22-25-20)15-8-4-2-5-9-15/h2-13,26H,1H3,(H,23,24,25)/b21-12+.
What are the key properties of 5-methyl-2-phenyl-4-[(E)-[(5-phenyl-1,2,4-triazin-3-yl)hydrazinylidene]methyl]-1H-pyrazol-3-one?
5-methyl-2-phenyl-4-[(E)-[(5-phenyl-1,2,4-triazin-3-yl)hydrazinylidene]methyl]-1H-pyrazol-3-one has a molecular weight of 371.40 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-phenyl-4-[(E)-[(5-phenyl-1,2,4-triazin-3-yl)hydrazinylidene]methyl]-1H-pyrazol-3-one is sourced from PubChem (CID 135446679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).