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

C27H22N4O4 — CID 136596036

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

3-[4-[[3-(3,4-dihydronaphthalen-2-yl)-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid (PubChem CID 136596036) has the molecular formula C27H22N4O4 and a molecular weight of 466.50 g/mol. Its IUPAC name is 3-[4-[[3-(3,4-dihydronaphthalen-2-yl)-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[4-[[3-(3,4-dihydronaphthalen-2-yl)-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid
• PubChem CID: 136596036
• Molecular Formula: C27H22N4O4
• Molecular Weight: 466.50 g/mol
• Exact Mass: 466.16
• IUPAC Name: 3-[4-[[3-(3,4-dihydronaphthalen-2-yl)-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid
• SMILES: Cc1[nH]n(-c2cccc(C(=O)O)c2)c(=O)c1/N=N/c1cccc(C2=Cc3ccccc3CC2)c1O
• InChI: InChI=1S/C27H22N4O4/c1-16-24(26(33)31(30-16)21-9-4-8-20(15-21)27(34)35)29-28-23-11-5-10-22(25(23)32)19-13-12-17-6-2-3-7-18(17)14-19/h2-11,14-15,30,32H,12-13H2,1H3,(H,34,35)/b29-28+
• InChIKey: PBLYNTZNRQUTJG-ZQHSETAFSA-N
• XLogP: 5.78
• TPSA: 120.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.50
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-(3,4-dihydronaphthalen-2-yl)-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid?

The IUPAC name of 3-[4-[[3-(3,4-dihydronaphthalen-2-yl)-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid (CID 136596036) is 3-[4-[[3-(3,4-dihydronaphthalen-2-yl)-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid.

What is the SMILES notation for 3-[4-[[3-(3,4-dihydronaphthalen-2-yl)-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid?

The canonical SMILES for 3-[4-[[3-(3,4-dihydronaphthalen-2-yl)-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid is Cc1[nH]n(-c2cccc(C(=O)O)c2)c(=O)c1/N=N/c1cccc(C2=Cc3ccccc3CC2)c1O.

What is the InChIKey of 3-[4-[[3-(3,4-dihydronaphthalen-2-yl)-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid?

The InChIKey is PBLYNTZNRQUTJG-ZQHSETAFSA-N. The full InChI is InChI=1S/C27H22N4O4/c1-16-24(26(33)31(30-16)21-9-4-8-20(15-21)27(34)35)29-28-23-11-5-10-22(25(23)32)19-13-12-17-6-2-3-7-18(17)14-19/h2-11,14-15,30,32H,12-13H2,1H3,(H,34,35)/b29-28+.

What are the key properties of 3-[4-[[3-(3,4-dihydronaphthalen-2-yl)-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid?

3-[4-[[3-(3,4-dihydronaphthalen-2-yl)-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid has a molecular weight of 466.50 g/mol, XLogP of 5.78, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[3-(3,4-dihydronaphthalen-2-yl)-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid is sourced from PubChem (CID 136596036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).