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

C26H22N4O4 — CID 135937912

IUPAC3-[3-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid
SMILESCc1[nH]n(-c2ccc3c(c2)CCC3)c(=O)c1/N=N/c1cccc(-c2cccc(C(=O)O)c2)c1O
InChIInChI=1S/C26H22N4O4/c1-15-23(25(32)30(29-15)20-12-11-16-5-2-6-17(16)14-20)28-27-22-10-4-9-21(24(22)31)18-7-3-8-19(13-18)26(33)34/h3-4,7-14,29,31H,2,5-6H2,1H3,(H,33,34)/b28-27+
InChIKeyBOPUXQBVOSWNRW-BYYHNAKLSA-N
MW454.49 g/mol
LogP5.45
Rot. Bonds5

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

3-[3-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid (PubChem CID 135937912) has the molecular formula C26H22N4O4 and a molecular weight of 454.49 g/mol. Its IUPAC name is 3-[3-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid.

Molecular Properties

Compound Name3-[3-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid
PubChem CID135937912
Molecular FormulaC26H22N4O4
Molecular Weight454.49 g/mol
Exact Mass454.16
IUPAC Name3-[3-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid
SMILESCc1[nH]n(-c2ccc3c(c2)CCC3)c(=O)c1/N=N/c1cccc(-c2cccc(C(=O)O)c2)c1O
InChIInChI=1S/C26H22N4O4/c1-15-23(25(32)30(29-15)20-12-11-16-5-2-6-17(16)14-20)28-27-22-10-4-9-21(24(22)31)18-7-3-8-19(13-18)26(33)34/h3-4,7-14,29,31H,2,5-6H2,1H3,(H,33,34)/b28-27+
InChIKeyBOPUXQBVOSWNRW-BYYHNAKLSA-N
XLogP5.45
TPSA120.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.49
LogP ≤ 55.45
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 3-[3-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid?
The IUPAC name of 3-[3-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid (CID 135937912) is 3-[3-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid.
What is the SMILES notation for 3-[3-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid?
The canonical SMILES for 3-[3-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid is Cc1[nH]n(-c2ccc3c(c2)CCC3)c(=O)c1/N=N/c1cccc(-c2cccc(C(=O)O)c2)c1O.
What is the InChIKey of 3-[3-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid?
The InChIKey is BOPUXQBVOSWNRW-BYYHNAKLSA-N. The full InChI is InChI=1S/C26H22N4O4/c1-15-23(25(32)30(29-15)20-12-11-16-5-2-6-17(16)14-20)28-27-22-10-4-9-21(24(22)31)18-7-3-8-19(13-18)26(33)34/h3-4,7-14,29,31H,2,5-6H2,1H3,(H,33,34)/b28-27+.
What are the key properties of 3-[3-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid?
3-[3-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid has a molecular weight of 454.49 g/mol, XLogP of 5.45, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid is sourced from PubChem (CID 135937912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).