5-(2,4-dimethoxyphenyl)-4-[[3-[4-(hydroxymethyl)phenyl]-4-methylphenyl]diazenyl]-1,2-dihydropyrazol-3-one

C25H24N4O4 — CID 135685785

IUPAC5-(2,4-dimethoxyphenyl)-4-[[3-[4-(hydroxymethyl)phenyl]-4-methylphenyl]diazenyl]-1,2-dihydropyrazol-3-one
SMILESCOc1ccc(-c2[nH][nH]c(=O)c2/N=N/c2ccc(C)c(-c3ccc(CO)cc3)c2)c(OC)c1
InChIInChI=1S/C25H24N4O4/c1-15-4-9-18(12-21(15)17-7-5-16(14-30)6-8-17)26-28-24-23(27-29-25(24)31)20-11-10-19(32-2)13-22(20)33-3/h4-13,30H,14H2,1-3H3,(H2,27,29,31)/b28-26+
InChIKeyLTUAOBOXSBINQH-BYCLXTJYSA-N
MW444.49 g/mol
LogP5.27
Rot. Bonds7

About 5-(2,4-dimethoxyphenyl)-4-[[3-[4-(hydroxymethyl)phenyl]-4-methylphenyl]diazenyl]-1,2-dihydropyrazol-3-one

5-(2,4-dimethoxyphenyl)-4-[[3-[4-(hydroxymethyl)phenyl]-4-methylphenyl]diazenyl]-1,2-dihydropyrazol-3-one (PubChem CID 135685785) has the molecular formula C25H24N4O4 and a molecular weight of 444.49 g/mol. Its IUPAC name is 5-(2,4-dimethoxyphenyl)-4-[[3-[4-(hydroxymethyl)phenyl]-4-methylphenyl]diazenyl]-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-(2,4-dimethoxyphenyl)-4-[[3-[4-(hydroxymethyl)phenyl]-4-methylphenyl]diazenyl]-1,2-dihydropyrazol-3-one
PubChem CID135685785
Molecular FormulaC25H24N4O4
Molecular Weight444.49 g/mol
Exact Mass444.18
IUPAC Name5-(2,4-dimethoxyphenyl)-4-[[3-[4-(hydroxymethyl)phenyl]-4-methylphenyl]diazenyl]-1,2-dihydropyrazol-3-one
SMILESCOc1ccc(-c2[nH][nH]c(=O)c2/N=N/c2ccc(C)c(-c3ccc(CO)cc3)c2)c(OC)c1
InChIInChI=1S/C25H24N4O4/c1-15-4-9-18(12-21(15)17-7-5-16(14-30)6-8-17)26-28-24-23(27-29-25(24)31)20-11-10-19(32-2)13-22(20)33-3/h4-13,30H,14H2,1-3H3,(H2,27,29,31)/b28-26+
InChIKeyLTUAOBOXSBINQH-BYCLXTJYSA-N
XLogP5.27
TPSA112.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.49
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dimethoxyphenyl)-4-[[3-[4-(hydroxymethyl)phenyl]-4-methylphenyl]diazenyl]-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-(2,4-dimethoxyphenyl)-4-[[3-[4-(hydroxymethyl)phenyl]-4-methylphenyl]diazenyl]-1,2-dihydropyrazol-3-one (CID 135685785) is 5-(2,4-dimethoxyphenyl)-4-[[3-[4-(hydroxymethyl)phenyl]-4-methylphenyl]diazenyl]-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-(2,4-dimethoxyphenyl)-4-[[3-[4-(hydroxymethyl)phenyl]-4-methylphenyl]diazenyl]-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-(2,4-dimethoxyphenyl)-4-[[3-[4-(hydroxymethyl)phenyl]-4-methylphenyl]diazenyl]-1,2-dihydropyrazol-3-one is COc1ccc(-c2[nH][nH]c(=O)c2/N=N/c2ccc(C)c(-c3ccc(CO)cc3)c2)c(OC)c1.
What is the InChIKey of 5-(2,4-dimethoxyphenyl)-4-[[3-[4-(hydroxymethyl)phenyl]-4-methylphenyl]diazenyl]-1,2-dihydropyrazol-3-one?
The InChIKey is LTUAOBOXSBINQH-BYCLXTJYSA-N. The full InChI is InChI=1S/C25H24N4O4/c1-15-4-9-18(12-21(15)17-7-5-16(14-30)6-8-17)26-28-24-23(27-29-25(24)31)20-11-10-19(32-2)13-22(20)33-3/h4-13,30H,14H2,1-3H3,(H2,27,29,31)/b28-26+.
What are the key properties of 5-(2,4-dimethoxyphenyl)-4-[[3-[4-(hydroxymethyl)phenyl]-4-methylphenyl]diazenyl]-1,2-dihydropyrazol-3-one?
5-(2,4-dimethoxyphenyl)-4-[[3-[4-(hydroxymethyl)phenyl]-4-methylphenyl]diazenyl]-1,2-dihydropyrazol-3-one has a molecular weight of 444.49 g/mol, XLogP of 5.27, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dimethoxyphenyl)-4-[[3-[4-(hydroxymethyl)phenyl]-4-methylphenyl]diazenyl]-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 135685785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).