5-(2,5-dimethoxyphenyl)-4-[(3-methoxy-4-phenylphenyl)diazenyl]-1,2-dihydropyrazol-3-one

C24H22N4O4 — CID 135685805

IUPAC5-(2,5-dimethoxyphenyl)-4-[(3-methoxy-4-phenylphenyl)diazenyl]-1,2-dihydropyrazol-3-one
SMILESCOc1ccc(OC)c(-c2[nH][nH]c(=O)c2/N=N/c2ccc(-c3ccccc3)c(OC)c2)c1
InChIInChI=1S/C24H22N4O4/c1-30-17-10-12-20(31-2)19(14-17)22-23(24(29)28-26-22)27-25-16-9-11-18(21(13-16)32-3)15-7-5-4-6-8-15/h4-14H,1-3H3,(H2,26,28,29)/b27-25+
InChIKeySVDLKCCHQNPWRE-IMVLJIQESA-N
MW430.46 g/mol
LogP5.48
Rot. Bonds7

About 5-(2,5-dimethoxyphenyl)-4-[(3-methoxy-4-phenylphenyl)diazenyl]-1,2-dihydropyrazol-3-one

5-(2,5-dimethoxyphenyl)-4-[(3-methoxy-4-phenylphenyl)diazenyl]-1,2-dihydropyrazol-3-one (PubChem CID 135685805) has the molecular formula C24H22N4O4 and a molecular weight of 430.46 g/mol. Its IUPAC name is 5-(2,5-dimethoxyphenyl)-4-[(3-methoxy-4-phenylphenyl)diazenyl]-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-(2,5-dimethoxyphenyl)-4-[(3-methoxy-4-phenylphenyl)diazenyl]-1,2-dihydropyrazol-3-one
PubChem CID135685805
Molecular FormulaC24H22N4O4
Molecular Weight430.46 g/mol
Exact Mass430.16
IUPAC Name5-(2,5-dimethoxyphenyl)-4-[(3-methoxy-4-phenylphenyl)diazenyl]-1,2-dihydropyrazol-3-one
SMILESCOc1ccc(OC)c(-c2[nH][nH]c(=O)c2/N=N/c2ccc(-c3ccccc3)c(OC)c2)c1
InChIInChI=1S/C24H22N4O4/c1-30-17-10-12-20(31-2)19(14-17)22-23(24(29)28-26-22)27-25-16-9-11-18(21(13-16)32-3)15-7-5-4-6-8-15/h4-14H,1-3H3,(H2,26,28,29)/b27-25+
InChIKeySVDLKCCHQNPWRE-IMVLJIQESA-N
XLogP5.48
TPSA101.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.46
LogP ≤ 55.48
H-Bond Donors ≤ 52
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-(2,5-dimethoxyphenyl)-4-[(3-methoxy-4-phenylphenyl)diazenyl]-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-(2,5-dimethoxyphenyl)-4-[(3-methoxy-4-phenylphenyl)diazenyl]-1,2-dihydropyrazol-3-one (CID 135685805) is 5-(2,5-dimethoxyphenyl)-4-[(3-methoxy-4-phenylphenyl)diazenyl]-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-(2,5-dimethoxyphenyl)-4-[(3-methoxy-4-phenylphenyl)diazenyl]-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-(2,5-dimethoxyphenyl)-4-[(3-methoxy-4-phenylphenyl)diazenyl]-1,2-dihydropyrazol-3-one is COc1ccc(OC)c(-c2[nH][nH]c(=O)c2/N=N/c2ccc(-c3ccccc3)c(OC)c2)c1.
What is the InChIKey of 5-(2,5-dimethoxyphenyl)-4-[(3-methoxy-4-phenylphenyl)diazenyl]-1,2-dihydropyrazol-3-one?
The InChIKey is SVDLKCCHQNPWRE-IMVLJIQESA-N. The full InChI is InChI=1S/C24H22N4O4/c1-30-17-10-12-20(31-2)19(14-17)22-23(24(29)28-26-22)27-25-16-9-11-18(21(13-16)32-3)15-7-5-4-6-8-15/h4-14H,1-3H3,(H2,26,28,29)/b27-25+.
What are the key properties of 5-(2,5-dimethoxyphenyl)-4-[(3-methoxy-4-phenylphenyl)diazenyl]-1,2-dihydropyrazol-3-one?
5-(2,5-dimethoxyphenyl)-4-[(3-methoxy-4-phenylphenyl)diazenyl]-1,2-dihydropyrazol-3-one has a molecular weight of 430.46 g/mol, XLogP of 5.48, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dimethoxyphenyl)-4-[(3-methoxy-4-phenylphenyl)diazenyl]-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 135685805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).