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

C26H22N4O4 — CID 135796786

IUPAC3-[4-[[3-(2,3-dihydro-1H-inden-2-yl)-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid
SMILESCc1[nH]n(-c2cccc(C(=O)O)c2)c(=O)c1/N=N/c1cccc(C2Cc3ccccc3C2)c1O
InChIInChI=1S/C26H22N4O4/c1-15-23(25(32)30(29-15)20-9-4-8-18(14-20)26(33)34)28-27-22-11-5-10-21(24(22)31)19-12-16-6-2-3-7-17(16)13-19/h2-11,14,19,29,31H,12-13H2,1H3,(H,33,34)/b28-27+
InChIKeyCELNWTQELBCBLJ-BYYHNAKLSA-N
MW454.49 g/mol
LogP5.18
Rot. Bonds5

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

3-[4-[[3-(2,3-dihydro-1H-inden-2-yl)-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid (PubChem CID 135796786) has the molecular formula C26H22N4O4 and a molecular weight of 454.49 g/mol. Its IUPAC name is 3-[4-[[3-(2,3-dihydro-1H-inden-2-yl)-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-[[3-(2,3-dihydro-1H-inden-2-yl)-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid
PubChem CID135796786
Molecular FormulaC26H22N4O4
Molecular Weight454.49 g/mol
Exact Mass454.16
IUPAC Name3-[4-[[3-(2,3-dihydro-1H-inden-2-yl)-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid
SMILESCc1[nH]n(-c2cccc(C(=O)O)c2)c(=O)c1/N=N/c1cccc(C2Cc3ccccc3C2)c1O
InChIInChI=1S/C26H22N4O4/c1-15-23(25(32)30(29-15)20-9-4-8-18(14-20)26(33)34)28-27-22-11-5-10-21(24(22)31)19-12-16-6-2-3-7-17(16)13-19/h2-11,14,19,29,31H,12-13H2,1H3,(H,33,34)/b28-27+
InChIKeyCELNWTQELBCBLJ-BYYHNAKLSA-N
XLogP5.18
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 ≤ 55.18
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-[4-[[3-(2,3-dihydro-1H-inden-2-yl)-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid?
The IUPAC name of 3-[4-[[3-(2,3-dihydro-1H-inden-2-yl)-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid (CID 135796786) is 3-[4-[[3-(2,3-dihydro-1H-inden-2-yl)-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid.
What is the SMILES notation for 3-[4-[[3-(2,3-dihydro-1H-inden-2-yl)-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid?
The canonical SMILES for 3-[4-[[3-(2,3-dihydro-1H-inden-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(C2Cc3ccccc3C2)c1O.
What is the InChIKey of 3-[4-[[3-(2,3-dihydro-1H-inden-2-yl)-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid?
The InChIKey is CELNWTQELBCBLJ-BYYHNAKLSA-N. The full InChI is InChI=1S/C26H22N4O4/c1-15-23(25(32)30(29-15)20-9-4-8-18(14-20)26(33)34)28-27-22-11-5-10-21(24(22)31)19-12-16-6-2-3-7-17(16)13-19/h2-11,14,19,29,31H,12-13H2,1H3,(H,33,34)/b28-27+.
What are the key properties of 3-[4-[[3-(2,3-dihydro-1H-inden-2-yl)-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid?
3-[4-[[3-(2,3-dihydro-1H-inden-2-yl)-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid has a molecular weight of 454.49 g/mol, XLogP of 5.18, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-(2,3-dihydro-1H-inden-2-yl)-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid is sourced from PubChem (CID 135796786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).