4-[[4-[[2,5-dimethyl-4-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]phenyl]-phenylmethyl]-2-methylphenyl]diazenyl]-5-methyl-2-phenyl-4H-pyrazol-3-one

C42H38N8O2 — CID 21156076

IUPAC4-[[4-[[2,5-dimethyl-4-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]phenyl]-phenylmethyl]-2-methylphenyl]diazenyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)C1/N=N/c1ccc(C(c2ccccc2)c2cc(C)c(/N=N/C3C(=O)N(c4ccccc4)N=C3C)cc2C)cc1C
InChIInChI=1S/C42H38N8O2/c1-26-25-37(44-46-40-30(5)48-50(42(40)52)34-19-13-8-14-20-34)28(3)24-35(26)38(31-15-9-6-10-16-31)32-21-22-36(27(2)23-32)43-45-39-29(4)47-49(41(39)51)33-17-11-7-12-18-33/h6-25,38-40H,1-5H3/b45-43+,46-44+
InChIKeyXGRJBEXJWWZBMV-MWOVFPFUSA-N
MW686.82 g/mol
LogP9.54
Rot. Bonds9

About 4-[[4-[[2,5-dimethyl-4-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]phenyl]-phenylmethyl]-2-methylphenyl]diazenyl]-5-methyl-2-phenyl-4H-pyrazol-3-one

4-[[4-[[2,5-dimethyl-4-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]phenyl]-phenylmethyl]-2-methylphenyl]diazenyl]-5-methyl-2-phenyl-4H-pyrazol-3-one (PubChem CID 21156076) has the molecular formula C42H38N8O2 and a molecular weight of 686.82 g/mol. Its IUPAC name is 4-[[4-[[2,5-dimethyl-4-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]phenyl]-phenylmethyl]-2-methylphenyl]diazenyl]-5-methyl-2-phenyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name4-[[4-[[2,5-dimethyl-4-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]phenyl]-phenylmethyl]-2-methylphenyl]diazenyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
PubChem CID21156076
Molecular FormulaC42H38N8O2
Molecular Weight686.82 g/mol
Exact Mass686.31
IUPAC Name4-[[4-[[2,5-dimethyl-4-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]phenyl]-phenylmethyl]-2-methylphenyl]diazenyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)C1/N=N/c1ccc(C(c2ccccc2)c2cc(C)c(/N=N/C3C(=O)N(c4ccccc4)N=C3C)cc2C)cc1C
InChIInChI=1S/C42H38N8O2/c1-26-25-37(44-46-40-30(5)48-50(42(40)52)34-19-13-8-14-20-34)28(3)24-35(26)38(31-15-9-6-10-16-31)32-21-22-36(27(2)23-32)43-45-39-29(4)47-49(41(39)51)33-17-11-7-12-18-33/h6-25,38-40H,1-5H3/b45-43+,46-44+
InChIKeyXGRJBEXJWWZBMV-MWOVFPFUSA-N
XLogP9.54
TPSA114.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.82
LogP ≤ 59.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 4-[[4-[[2,5-dimethyl-4-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]phenyl]-phenylmethyl]-2-methylphenyl]diazenyl]-5-methyl-2-phenyl-4H-pyrazol-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[2,5-dimethyl-4-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]phenyl]-phenylmethyl]-2-methylphenyl]diazenyl]-5-methyl-2-phenyl-4H-pyrazol-3-one?
The IUPAC name of 4-[[4-[[2,5-dimethyl-4-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]phenyl]-phenylmethyl]-2-methylphenyl]diazenyl]-5-methyl-2-phenyl-4H-pyrazol-3-one (CID 21156076) is 4-[[4-[[2,5-dimethyl-4-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]phenyl]-phenylmethyl]-2-methylphenyl]diazenyl]-5-methyl-2-phenyl-4H-pyrazol-3-one.
What is the SMILES notation for 4-[[4-[[2,5-dimethyl-4-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]phenyl]-phenylmethyl]-2-methylphenyl]diazenyl]-5-methyl-2-phenyl-4H-pyrazol-3-one?
The canonical SMILES for 4-[[4-[[2,5-dimethyl-4-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]phenyl]-phenylmethyl]-2-methylphenyl]diazenyl]-5-methyl-2-phenyl-4H-pyrazol-3-one is CC1=NN(c2ccccc2)C(=O)C1/N=N/c1ccc(C(c2ccccc2)c2cc(C)c(/N=N/C3C(=O)N(c4ccccc4)N=C3C)cc2C)cc1C.
What is the InChIKey of 4-[[4-[[2,5-dimethyl-4-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]phenyl]-phenylmethyl]-2-methylphenyl]diazenyl]-5-methyl-2-phenyl-4H-pyrazol-3-one?
The InChIKey is XGRJBEXJWWZBMV-MWOVFPFUSA-N. The full InChI is InChI=1S/C42H38N8O2/c1-26-25-37(44-46-40-30(5)48-50(42(40)52)34-19-13-8-14-20-34)28(3)24-35(26)38(31-15-9-6-10-16-31)32-21-22-36(27(2)23-32)43-45-39-29(4)47-49(41(39)51)33-17-11-7-12-18-33/h6-25,38-40H,1-5H3/b45-43+,46-44+.
What are the key properties of 4-[[4-[[2,5-dimethyl-4-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]phenyl]-phenylmethyl]-2-methylphenyl]diazenyl]-5-methyl-2-phenyl-4H-pyrazol-3-one?
4-[[4-[[2,5-dimethyl-4-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]phenyl]-phenylmethyl]-2-methylphenyl]diazenyl]-5-methyl-2-phenyl-4H-pyrazol-3-one has a molecular weight of 686.82 g/mol, XLogP of 9.54, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[2,5-dimethyl-4-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]phenyl]-phenylmethyl]-2-methylphenyl]diazenyl]-5-methyl-2-phenyl-4H-pyrazol-3-one is sourced from PubChem (CID 21156076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).