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

C21H19N7O2 — CID 135894147

IUPAC4-[(E)-[[5-(4-methoxyphenyl)-1,2,4-triazin-3-yl]hydrazinylidene]methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
SMILESCOc1ccc(-c2cnnc(N/N=C/c3c(C)[nH]n(-c4ccccc4)c3=O)n2)cc1
InChIInChI=1S/C21H19N7O2/c1-14-18(20(29)28(27-14)16-6-4-3-5-7-16)12-22-25-21-24-19(13-23-26-21)15-8-10-17(30-2)11-9-15/h3-13,27H,1-2H3,(H,24,25,26)/b22-12+
InChIKeyLVKPHYLAXZWDSR-WSDLNYQXSA-N
MW401.43 g/mol
LogP2.78
Rot. Bonds6

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

4-[(E)-[[5-(4-methoxyphenyl)-1,2,4-triazin-3-yl]hydrazinylidene]methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one (PubChem CID 135894147) has the molecular formula C21H19N7O2 and a molecular weight of 401.43 g/mol. Its IUPAC name is 4-[(E)-[[5-(4-methoxyphenyl)-1,2,4-triazin-3-yl]hydrazinylidene]methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(E)-[[5-(4-methoxyphenyl)-1,2,4-triazin-3-yl]hydrazinylidene]methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
PubChem CID135894147
Molecular FormulaC21H19N7O2
Molecular Weight401.43 g/mol
Exact Mass401.16
IUPAC Name4-[(E)-[[5-(4-methoxyphenyl)-1,2,4-triazin-3-yl]hydrazinylidene]methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
SMILESCOc1ccc(-c2cnnc(N/N=C/c3c(C)[nH]n(-c4ccccc4)c3=O)n2)cc1
InChIInChI=1S/C21H19N7O2/c1-14-18(20(29)28(27-14)16-6-4-3-5-7-16)12-22-25-21-24-19(13-23-26-21)15-8-10-17(30-2)11-9-15/h3-13,27H,1-2H3,(H,24,25,26)/b22-12+
InChIKeyLVKPHYLAXZWDSR-WSDLNYQXSA-N
XLogP2.78
TPSA110.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 4-[(E)-[[5-(4-methoxyphenyl)-1,2,4-triazin-3-yl]hydrazinylidene]methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The IUPAC name of 4-[(E)-[[5-(4-methoxyphenyl)-1,2,4-triazin-3-yl]hydrazinylidene]methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one (CID 135894147) is 4-[(E)-[[5-(4-methoxyphenyl)-1,2,4-triazin-3-yl]hydrazinylidene]methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[(E)-[[5-(4-methoxyphenyl)-1,2,4-triazin-3-yl]hydrazinylidene]methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[(E)-[[5-(4-methoxyphenyl)-1,2,4-triazin-3-yl]hydrazinylidene]methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one is COc1ccc(-c2cnnc(N/N=C/c3c(C)[nH]n(-c4ccccc4)c3=O)n2)cc1.
What is the InChIKey of 4-[(E)-[[5-(4-methoxyphenyl)-1,2,4-triazin-3-yl]hydrazinylidene]methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The InChIKey is LVKPHYLAXZWDSR-WSDLNYQXSA-N. The full InChI is InChI=1S/C21H19N7O2/c1-14-18(20(29)28(27-14)16-6-4-3-5-7-16)12-22-25-21-24-19(13-23-26-21)15-8-10-17(30-2)11-9-15/h3-13,27H,1-2H3,(H,24,25,26)/b22-12+.
What are the key properties of 4-[(E)-[[5-(4-methoxyphenyl)-1,2,4-triazin-3-yl]hydrazinylidene]methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
4-[(E)-[[5-(4-methoxyphenyl)-1,2,4-triazin-3-yl]hydrazinylidene]methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one has a molecular weight of 401.43 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[[5-(4-methoxyphenyl)-1,2,4-triazin-3-yl]hydrazinylidene]methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 135894147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).