3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-methoxyphenyl]benzoic acid

C26H24N4O4 — CID 135422348

IUPAC3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-methoxyphenyl]benzoic acid
SMILESCOc1c(/N=N/c2c(C)[nH]n(-c3ccc(C)c(C)c3)c2=O)cccc1-c1cccc(C(=O)O)c1
InChIInChI=1S/C26H24N4O4/c1-15-11-12-20(13-16(15)2)30-25(31)23(17(3)29-30)28-27-22-10-6-9-21(24(22)34-4)18-7-5-8-19(14-18)26(32)33/h5-14,29H,1-4H3,(H,32,33)/b28-27+
InChIKeyMXFLZGCNPNFNKN-BYYHNAKLSA-N
MW456.50 g/mol
LogP5.88
Rot. Bonds6

About 3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-methoxyphenyl]benzoic acid

3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-methoxyphenyl]benzoic acid (PubChem CID 135422348) has the molecular formula C26H24N4O4 and a molecular weight of 456.50 g/mol. Its IUPAC name is 3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-methoxyphenyl]benzoic acid.

Molecular Properties

Compound Name3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-methoxyphenyl]benzoic acid
PubChem CID135422348
Molecular FormulaC26H24N4O4
Molecular Weight456.50 g/mol
Exact Mass456.18
IUPAC Name3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-methoxyphenyl]benzoic acid
SMILESCOc1c(/N=N/c2c(C)[nH]n(-c3ccc(C)c(C)c3)c2=O)cccc1-c1cccc(C(=O)O)c1
InChIInChI=1S/C26H24N4O4/c1-15-11-12-20(13-16(15)2)30-25(31)23(17(3)29-30)28-27-22-10-6-9-21(24(22)34-4)18-7-5-8-19(14-18)26(32)33/h5-14,29H,1-4H3,(H,32,33)/b28-27+
InChIKeyMXFLZGCNPNFNKN-BYYHNAKLSA-N
XLogP5.88
TPSA109.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.50
LogP ≤ 55.88
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 3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-methoxyphenyl]benzoic acid?
The IUPAC name of 3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-methoxyphenyl]benzoic acid (CID 135422348) is 3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-methoxyphenyl]benzoic acid.
What is the SMILES notation for 3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-methoxyphenyl]benzoic acid?
The canonical SMILES for 3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-methoxyphenyl]benzoic acid is COc1c(/N=N/c2c(C)[nH]n(-c3ccc(C)c(C)c3)c2=O)cccc1-c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-methoxyphenyl]benzoic acid?
The InChIKey is MXFLZGCNPNFNKN-BYYHNAKLSA-N. The full InChI is InChI=1S/C26H24N4O4/c1-15-11-12-20(13-16(15)2)30-25(31)23(17(3)29-30)28-27-22-10-6-9-21(24(22)34-4)18-7-5-8-19(14-18)26(32)33/h5-14,29H,1-4H3,(H,32,33)/b28-27+.
What are the key properties of 3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-methoxyphenyl]benzoic acid?
3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-methoxyphenyl]benzoic acid has a molecular weight of 456.50 g/mol, XLogP of 5.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-methoxyphenyl]benzoic acid is sourced from PubChem (CID 135422348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).