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

C27H24N4O4 — CID 135796785

IUPAC3-[4-[[3-(2,3-dihydro-1H-inden-1-ylmethyl)-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(CC2CCc3ccccc32)c1O
InChIInChI=1S/C27H24N4O4/c1-16-24(26(33)31(30-16)21-9-4-8-20(15-21)27(34)35)29-28-23-11-5-7-19(25(23)32)14-18-13-12-17-6-2-3-10-22(17)18/h2-11,15,18,30,32H,12-14H2,1H3,(H,34,35)/b29-28+
InChIKeyMZBNTZXRYPIKND-ZQHSETAFSA-N
MW468.51 g/mol
LogP5.57
Rot. Bonds6

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

3-[4-[[3-(2,3-dihydro-1H-inden-1-ylmethyl)-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid (PubChem CID 135796785) has the molecular formula C27H24N4O4 and a molecular weight of 468.51 g/mol. Its IUPAC name is 3-[4-[[3-(2,3-dihydro-1H-inden-1-ylmethyl)-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-[[3-(2,3-dihydro-1H-inden-1-ylmethyl)-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid
PubChem CID135796785
Molecular FormulaC27H24N4O4
Molecular Weight468.51 g/mol
Exact Mass468.18
IUPAC Name3-[4-[[3-(2,3-dihydro-1H-inden-1-ylmethyl)-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(CC2CCc3ccccc32)c1O
InChIInChI=1S/C27H24N4O4/c1-16-24(26(33)31(30-16)21-9-4-8-20(15-21)27(34)35)29-28-23-11-5-7-19(25(23)32)14-18-13-12-17-6-2-3-10-22(17)18/h2-11,15,18,30,32H,12-14H2,1H3,(H,34,35)/b29-28+
InChIKeyMZBNTZXRYPIKND-ZQHSETAFSA-N
XLogP5.57
TPSA120.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.51
LogP ≤ 55.57
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-1-ylmethyl)-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-1-ylmethyl)-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid (CID 135796785) is 3-[4-[[3-(2,3-dihydro-1H-inden-1-ylmethyl)-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-1-ylmethyl)-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-1-ylmethyl)-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(CC2CCc3ccccc32)c1O.
What is the InChIKey of 3-[4-[[3-(2,3-dihydro-1H-inden-1-ylmethyl)-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid?
The InChIKey is MZBNTZXRYPIKND-ZQHSETAFSA-N. The full InChI is InChI=1S/C27H24N4O4/c1-16-24(26(33)31(30-16)21-9-4-8-20(15-21)27(34)35)29-28-23-11-5-7-19(25(23)32)14-18-13-12-17-6-2-3-10-22(17)18/h2-11,15,18,30,32H,12-14H2,1H3,(H,34,35)/b29-28+.
What are the key properties of 3-[4-[[3-(2,3-dihydro-1H-inden-1-ylmethyl)-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid?
3-[4-[[3-(2,3-dihydro-1H-inden-1-ylmethyl)-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid has a molecular weight of 468.51 g/mol, XLogP of 5.57, 6 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-1-ylmethyl)-2-hydroxyphenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid is sourced from PubChem (CID 135796785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).