5-(2,5-dimethoxyphenyl)-4-[(4-methyl-3-pyridin-3-ylphenyl)diazenyl]-1,2-dihydropyrazol-3-one

C23H21N5O3 — CID 135433115

IUPAC5-(2,5-dimethoxyphenyl)-4-[(4-methyl-3-pyridin-3-ylphenyl)diazenyl]-1,2-dihydropyrazol-3-one
SMILESCOc1ccc(OC)c(-c2[nH][nH]c(=O)c2/N=N/c2ccc(C)c(-c3cccnc3)c2)c1
InChIInChI=1S/C23H21N5O3/c1-14-6-7-16(11-18(14)15-5-4-10-24-13-15)25-27-22-21(26-28-23(22)29)19-12-17(30-2)8-9-20(19)31-3/h4-13H,1-3H3,(H2,26,28,29)/b27-25+
InChIKeyADRJLBHVCSTEQG-IMVLJIQESA-N
MW415.45 g/mol
LogP5.17
Rot. Bonds6

About 5-(2,5-dimethoxyphenyl)-4-[(4-methyl-3-pyridin-3-ylphenyl)diazenyl]-1,2-dihydropyrazol-3-one

5-(2,5-dimethoxyphenyl)-4-[(4-methyl-3-pyridin-3-ylphenyl)diazenyl]-1,2-dihydropyrazol-3-one (PubChem CID 135433115) has the molecular formula C23H21N5O3 and a molecular weight of 415.45 g/mol. Its IUPAC name is 5-(2,5-dimethoxyphenyl)-4-[(4-methyl-3-pyridin-3-ylphenyl)diazenyl]-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-(2,5-dimethoxyphenyl)-4-[(4-methyl-3-pyridin-3-ylphenyl)diazenyl]-1,2-dihydropyrazol-3-one
PubChem CID135433115
Molecular FormulaC23H21N5O3
Molecular Weight415.45 g/mol
Exact Mass415.16
IUPAC Name5-(2,5-dimethoxyphenyl)-4-[(4-methyl-3-pyridin-3-ylphenyl)diazenyl]-1,2-dihydropyrazol-3-one
SMILESCOc1ccc(OC)c(-c2[nH][nH]c(=O)c2/N=N/c2ccc(C)c(-c3cccnc3)c2)c1
InChIInChI=1S/C23H21N5O3/c1-14-6-7-16(11-18(14)15-5-4-10-24-13-15)25-27-22-21(26-28-23(22)29)19-12-17(30-2)8-9-20(19)31-3/h4-13H,1-3H3,(H2,26,28,29)/b27-25+
InChIKeyADRJLBHVCSTEQG-IMVLJIQESA-N
XLogP5.17
TPSA104.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.45
LogP ≤ 55.17
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-[(4-methyl-3-pyridin-3-ylphenyl)diazenyl]-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-(2,5-dimethoxyphenyl)-4-[(4-methyl-3-pyridin-3-ylphenyl)diazenyl]-1,2-dihydropyrazol-3-one (CID 135433115) is 5-(2,5-dimethoxyphenyl)-4-[(4-methyl-3-pyridin-3-ylphenyl)diazenyl]-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-(2,5-dimethoxyphenyl)-4-[(4-methyl-3-pyridin-3-ylphenyl)diazenyl]-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-(2,5-dimethoxyphenyl)-4-[(4-methyl-3-pyridin-3-ylphenyl)diazenyl]-1,2-dihydropyrazol-3-one is COc1ccc(OC)c(-c2[nH][nH]c(=O)c2/N=N/c2ccc(C)c(-c3cccnc3)c2)c1.
What is the InChIKey of 5-(2,5-dimethoxyphenyl)-4-[(4-methyl-3-pyridin-3-ylphenyl)diazenyl]-1,2-dihydropyrazol-3-one?
The InChIKey is ADRJLBHVCSTEQG-IMVLJIQESA-N. The full InChI is InChI=1S/C23H21N5O3/c1-14-6-7-16(11-18(14)15-5-4-10-24-13-15)25-27-22-21(26-28-23(22)29)19-12-17(30-2)8-9-20(19)31-3/h4-13H,1-3H3,(H2,26,28,29)/b27-25+.
What are the key properties of 5-(2,5-dimethoxyphenyl)-4-[(4-methyl-3-pyridin-3-ylphenyl)diazenyl]-1,2-dihydropyrazol-3-one?
5-(2,5-dimethoxyphenyl)-4-[(4-methyl-3-pyridin-3-ylphenyl)diazenyl]-1,2-dihydropyrazol-3-one has a molecular weight of 415.45 g/mol, XLogP of 5.17, 6 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-[(4-methyl-3-pyridin-3-ylphenyl)diazenyl]-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 135433115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).