5-methyl-4-[N-[2-[2-[2-[[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]-phenylmethylidene]amino]ethylamino]ethylamino]ethyl]-C-phenylcarbonimidoyl]-2-(4-methylphenyl)-1H-pyrazol-3-one

C42H46N8O2 — CID 136869860

IUPAC5-methyl-4-[N-[2-[2-[2-[[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]-phenylmethylidene]amino]ethylamino]ethylamino]ethyl]-C-phenylcarbonimidoyl]-2-(4-methylphenyl)-1H-pyrazol-3-one
SMILESCc1ccc(-n2[nH]c(C)c(/C(=N/CCNCCNCC/N=C(\c3ccccc3)c3c(C)[nH]n(-c4ccc(C)cc4)c3=O)c3ccccc3)c2=O)cc1
InChIInChI=1S/C42H46N8O2/c1-29-15-19-35(20-16-29)49-41(51)37(31(3)47-49)39(33-11-7-5-8-12-33)45-27-25-43-23-24-44-26-28-46-40(34-13-9-6-10-14-34)38-32(4)48-50(42(38)52)36-21-17-30(2)18-22-36/h5-22,43-44,47-48H,23-28H2,1-4H3/b45-39+,46-40+
InChIKeyQSKNAXLWLDKLDH-JUWAPXIKSA-N
MW694.88 g/mol
LogP5.43
Rot. Bonds15

About 5-methyl-4-[N-[2-[2-[2-[[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]-phenylmethylidene]amino]ethylamino]ethylamino]ethyl]-C-phenylcarbonimidoyl]-2-(4-methylphenyl)-1H-pyrazol-3-one

5-methyl-4-[N-[2-[2-[2-[[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]-phenylmethylidene]amino]ethylamino]ethylamino]ethyl]-C-phenylcarbonimidoyl]-2-(4-methylphenyl)-1H-pyrazol-3-one (PubChem CID 136869860) has the molecular formula C42H46N8O2 and a molecular weight of 694.88 g/mol. Its IUPAC name is 5-methyl-4-[N-[2-[2-[2-[[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]-phenylmethylidene]amino]ethylamino]ethylamino]ethyl]-C-phenylcarbonimidoyl]-2-(4-methylphenyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-methyl-4-[N-[2-[2-[2-[[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]-phenylmethylidene]amino]ethylamino]ethylamino]ethyl]-C-phenylcarbonimidoyl]-2-(4-methylphenyl)-1H-pyrazol-3-one
PubChem CID136869860
Molecular FormulaC42H46N8O2
Molecular Weight694.88 g/mol
Exact Mass694.37
IUPAC Name5-methyl-4-[N-[2-[2-[2-[[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]-phenylmethylidene]amino]ethylamino]ethylamino]ethyl]-C-phenylcarbonimidoyl]-2-(4-methylphenyl)-1H-pyrazol-3-one
SMILESCc1ccc(-n2[nH]c(C)c(/C(=N/CCNCCNCC/N=C(\c3ccccc3)c3c(C)[nH]n(-c4ccc(C)cc4)c3=O)c3ccccc3)c2=O)cc1
InChIInChI=1S/C42H46N8O2/c1-29-15-19-35(20-16-29)49-41(51)37(31(3)47-49)39(33-11-7-5-8-12-33)45-27-25-43-23-24-44-26-28-46-40(34-13-9-6-10-14-34)38-32(4)48-50(42(38)52)36-21-17-30(2)18-22-36/h5-22,43-44,47-48H,23-28H2,1-4H3/b45-39+,46-40+
InChIKeyQSKNAXLWLDKLDH-JUWAPXIKSA-N
XLogP5.43
TPSA124.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.88
LogP ≤ 55.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 5-methyl-4-[N-[2-[2-[2-[[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]-phenylmethylidene]amino]ethylamino]ethylamino]ethyl]-C-phenylcarbonimidoyl]-2-(4-methylphenyl)-1H-pyrazol-3-one with MolForge

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Related Compounds

5-methyl-4-[N-[2-[[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-phenylmethylidene]amino]ethyl]-C-phenylcarbonimidoyl]-2-phenyl-1H-pyrazol-3-one
CID 3641993
2-(4-chlorophenyl)-4-[N-[2-(dimethylamino)ethyl]-C-phenylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one
CID 136866237
4-methyl-N-[[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-phenylmethylidene]amino]benzenesulfonamide
CID 1039693
4-[(Z)-N-anilino-C-phenylcarbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 136900785
4-[N-(4-aminophenyl)-C-phenylcarbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 135948755
4-[C-(4-chlorophenyl)-N-prop-2-ynylcarbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 135541402
4-[N-(2-aminophenyl)-C-phenylcarbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 135948754
4-[C-ethyl-N-[2-[1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propylideneamino]ethyl]carbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 139206322
2-[(2Z)-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-phenylmethylidene]hydrazinyl]benzoic acid
CID 135921649
5-methyl-2-phenyl-4-[C-(trifluoromethyl)-N-[3-[[2,2,2-trifluoro-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)ethylidene]amino]propyl]carbonimidoyl]-1H-pyrazol-3-one
CID 136704215
4-[(E)-N-[(E)-(2-hydroxyphenyl)methylideneamino]-C-phenylcarbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 154592094
5-methyl-4-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]-phenylmethylidene]-2-(4-methylphenyl)pyrazol-3-one
CID 74075111

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[N-[2-[2-[2-[[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]-phenylmethylidene]amino]ethylamino]ethylamino]ethyl]-C-phenylcarbonimidoyl]-2-(4-methylphenyl)-1H-pyrazol-3-one?
The IUPAC name of 5-methyl-4-[N-[2-[2-[2-[[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]-phenylmethylidene]amino]ethylamino]ethylamino]ethyl]-C-phenylcarbonimidoyl]-2-(4-methylphenyl)-1H-pyrazol-3-one (CID 136869860) is 5-methyl-4-[N-[2-[2-[2-[[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]-phenylmethylidene]amino]ethylamino]ethylamino]ethyl]-C-phenylcarbonimidoyl]-2-(4-methylphenyl)-1H-pyrazol-3-one.
What is the SMILES notation for 5-methyl-4-[N-[2-[2-[2-[[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]-phenylmethylidene]amino]ethylamino]ethylamino]ethyl]-C-phenylcarbonimidoyl]-2-(4-methylphenyl)-1H-pyrazol-3-one?
The canonical SMILES for 5-methyl-4-[N-[2-[2-[2-[[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]-phenylmethylidene]amino]ethylamino]ethylamino]ethyl]-C-phenylcarbonimidoyl]-2-(4-methylphenyl)-1H-pyrazol-3-one is Cc1ccc(-n2[nH]c(C)c(/C(=N/CCNCCNCC/N=C(\c3ccccc3)c3c(C)[nH]n(-c4ccc(C)cc4)c3=O)c3ccccc3)c2=O)cc1.
What is the InChIKey of 5-methyl-4-[N-[2-[2-[2-[[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]-phenylmethylidene]amino]ethylamino]ethylamino]ethyl]-C-phenylcarbonimidoyl]-2-(4-methylphenyl)-1H-pyrazol-3-one?
The InChIKey is QSKNAXLWLDKLDH-JUWAPXIKSA-N. The full InChI is InChI=1S/C42H46N8O2/c1-29-15-19-35(20-16-29)49-41(51)37(31(3)47-49)39(33-11-7-5-8-12-33)45-27-25-43-23-24-44-26-28-46-40(34-13-9-6-10-14-34)38-32(4)48-50(42(38)52)36-21-17-30(2)18-22-36/h5-22,43-44,47-48H,23-28H2,1-4H3/b45-39+,46-40+.
What are the key properties of 5-methyl-4-[N-[2-[2-[2-[[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]-phenylmethylidene]amino]ethylamino]ethylamino]ethyl]-C-phenylcarbonimidoyl]-2-(4-methylphenyl)-1H-pyrazol-3-one?
5-methyl-4-[N-[2-[2-[2-[[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]-phenylmethylidene]amino]ethylamino]ethylamino]ethyl]-C-phenylcarbonimidoyl]-2-(4-methylphenyl)-1H-pyrazol-3-one has a molecular weight of 694.88 g/mol, XLogP of 5.43, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[N-[2-[2-[2-[[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]-phenylmethylidene]amino]ethylamino]ethylamino]ethyl]-C-phenylcarbonimidoyl]-2-(4-methylphenyl)-1H-pyrazol-3-one is sourced from PubChem (CID 136869860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).