3-(3-amino-2-hydroxyphenyl)benzoic acid;3-[3-[[2-(3,3-dimethyl-1,2-dihydroinden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid;5-[3-[[2-(3,3-dimethyl-1,2-dihydroinden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]cyclohexa-1,5-diene-1-carboxylic acid;2-(3,3-dimethyl-1,2-dihydroinden-5-yl)-5-methyl-4H-pyrazol-3-one

C84H83N11O12 — CID 160979576

IUPAC3-(3-amino-2-hydroxyphenyl)benzoic acid;3-[3-[[2-(3,3-dimethyl-1,2-dihydroinden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid;5-[3-[[2-(3,3-dimethyl-1,2-dihydroinden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]cyclohexa-1,5-diene-1-carboxylic acid;2-(3,3-dimethyl-1,2-dihydroinden-5-yl)-5-methyl-4H-pyrazol-3-one
SMILESCC1=NN(c2ccc3c(c2)C(C)(C)CC3)C(=O)C1.Cc1[nH]n(-c2ccc3c(c2)C(C)(C)CC3)c(=O)c1/N=N/c1cccc(-c2cccc(C(=O)O)c2)c1O.Cc1[nH]n(-c2ccc3c(c2)C(C)(C)CC3)c(=O)c1/N=N/c1cccc(C2=CC(C(=O)O)=CCC2)c1O.Nc1cccc(-c2cccc(C(=O)O)c2)c1O
InChIInChI=1S/C28H28N4O4.C28H26N4O4.C15H18N2O.C13H11NO3/c2*1-16-24(26(34)32(31-16)20-11-10-17-12-13-28(2,3)22(17)15-20)30-29-23-9-5-8-21(25(23)33)18-6-4-7-19(14-18)27(35)36;1-10-8-14(18)17(16-10)12-5-4-11-6-7-15(2,3)13(11)9-12;14-11-6-2-5-10(12(11)15)8-3-1-4-9(7-8)13(16)17/h5,7-11,14-15,31,33H,4,6,12-13H2,1-3H3,(H,35,36);4-11,14-15,31,33H,12-13H2,1-3H3,(H,35,36);4-5,9H,6-8H2,1-3H3;1-7,15H,14H2,(H,16,17)/b2*30-29+;;
InChIKeyLHXJHVHWMJWCQT-BQMLOVFRSA-N
MW1438.65 g/mol
LogP17.55
Rot. Bonds13

About 3-(3-amino-2-hydroxyphenyl)benzoic acid;3-[3-[[2-(3,3-dimethyl-1,2-dihydroinden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid;5-[3-[[2-(3,3-dimethyl-1,2-dihydroinden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]cyclohexa-1,5-diene-1-carboxylic acid;2-(3,3-dimethyl-1,2-dihydroinden-5-yl)-5-methyl-4H-pyrazol-3-one

3-(3-amino-2-hydroxyphenyl)benzoic acid;3-[3-[[2-(3,3-dimethyl-1,2-dihydroinden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid;5-[3-[[2-(3,3-dimethyl-1,2-dihydroinden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]cyclohexa-1,5-diene-1-carboxylic acid;2-(3,3-dimethyl-1,2-dihydroinden-5-yl)-5-methyl-4H-pyrazol-3-one (PubChem CID 160979576) has the molecular formula C84H83N11O12 and a molecular weight of 1438.65 g/mol. Its IUPAC name is 3-(3-amino-2-hydroxyphenyl)benzoic acid;3-[3-[[2-(3,3-dimethyl-1,2-dihydroinden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid;5-[3-[[2-(3,3-dimethyl-1,2-dihydroinden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]cyclohexa-1,5-diene-1-carboxylic acid;2-(3,3-dimethyl-1,2-dihydroinden-5-yl)-5-methyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name3-(3-amino-2-hydroxyphenyl)benzoic acid;3-[3-[[2-(3,3-dimethyl-1,2-dihydroinden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid;5-[3-[[2-(3,3-dimethyl-1,2-dihydroinden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]cyclohexa-1,5-diene-1-carboxylic acid;2-(3,3-dimethyl-1,2-dihydroinden-5-yl)-5-methyl-4H-pyrazol-3-one
PubChem CID160979576
Molecular FormulaC84H83N11O12
Molecular Weight1438.65 g/mol
Exact Mass1437.62
IUPAC Name3-(3-amino-2-hydroxyphenyl)benzoic acid;3-[3-[[2-(3,3-dimethyl-1,2-dihydroinden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid;5-[3-[[2-(3,3-dimethyl-1,2-dihydroinden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]cyclohexa-1,5-diene-1-carboxylic acid;2-(3,3-dimethyl-1,2-dihydroinden-5-yl)-5-methyl-4H-pyrazol-3-one
SMILESCC1=NN(c2ccc3c(c2)C(C)(C)CC3)C(=O)C1.Cc1[nH]n(-c2ccc3c(c2)C(C)(C)CC3)c(=O)c1/N=N/c1cccc(-c2cccc(C(=O)O)c2)c1O.Cc1[nH]n(-c2ccc3c(c2)C(C)(C)CC3)c(=O)c1/N=N/c1cccc(C2=CC(C(=O)O)=CCC2)c1O.Nc1cccc(-c2cccc(C(=O)O)c2)c1O
InChIInChI=1S/C28H28N4O4.C28H26N4O4.C15H18N2O.C13H11NO3/c2*1-16-24(26(34)32(31-16)20-11-10-17-12-13-28(2,3)22(17)15-20)30-29-23-9-5-8-21(25(23)33)18-6-4-7-19(14-18)27(35)36;1-10-8-14(18)17(16-10)12-5-4-11-6-7-15(2,3)13(11)9-12;14-11-6-2-5-10(12(11)15)8-3-1-4-9(7-8)13(16)17/h5,7-11,14-15,31,33H,4,6,12-13H2,1-3H3,(H,35,36);4-11,14-15,31,33H,12-13H2,1-3H3,(H,35,36);4-5,9H,6-8H2,1-3H3;1-7,15H,14H2,(H,16,17)/b2*30-29+;;
InChIKeyLHXJHVHWMJWCQT-BQMLOVFRSA-N
XLogP17.55
TPSA356.30 Ų
H-Bond Donors9
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms107
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001438.65
LogP ≤ 517.55
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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-amino-2-hydroxyphenyl)benzoic acid;3-[3-[[2-(3,3-dimethyl-1,2-dihydroinden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid;5-[3-[[2-(3,3-dimethyl-1,2-dihydroinden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]cyclohexa-1,5-diene-1-carboxylic acid;2-(3,3-dimethyl-1,2-dihydroinden-5-yl)-5-methyl-4H-pyrazol-3-one?
The IUPAC name of 3-(3-amino-2-hydroxyphenyl)benzoic acid;3-[3-[[2-(3,3-dimethyl-1,2-dihydroinden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid;5-[3-[[2-(3,3-dimethyl-1,2-dihydroinden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]cyclohexa-1,5-diene-1-carboxylic acid;2-(3,3-dimethyl-1,2-dihydroinden-5-yl)-5-methyl-4H-pyrazol-3-one (CID 160979576) is 3-(3-amino-2-hydroxyphenyl)benzoic acid;3-[3-[[2-(3,3-dimethyl-1,2-dihydroinden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid;5-[3-[[2-(3,3-dimethyl-1,2-dihydroinden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]cyclohexa-1,5-diene-1-carboxylic acid;2-(3,3-dimethyl-1,2-dihydroinden-5-yl)-5-methyl-4H-pyrazol-3-one.
What is the SMILES notation for 3-(3-amino-2-hydroxyphenyl)benzoic acid;3-[3-[[2-(3,3-dimethyl-1,2-dihydroinden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid;5-[3-[[2-(3,3-dimethyl-1,2-dihydroinden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]cyclohexa-1,5-diene-1-carboxylic acid;2-(3,3-dimethyl-1,2-dihydroinden-5-yl)-5-methyl-4H-pyrazol-3-one?
The canonical SMILES for 3-(3-amino-2-hydroxyphenyl)benzoic acid;3-[3-[[2-(3,3-dimethyl-1,2-dihydroinden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid;5-[3-[[2-(3,3-dimethyl-1,2-dihydroinden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]cyclohexa-1,5-diene-1-carboxylic acid;2-(3,3-dimethyl-1,2-dihydroinden-5-yl)-5-methyl-4H-pyrazol-3-one is CC1=NN(c2ccc3c(c2)C(C)(C)CC3)C(=O)C1.Cc1[nH]n(-c2ccc3c(c2)C(C)(C)CC3)c(=O)c1/N=N/c1cccc(-c2cccc(C(=O)O)c2)c1O.Cc1[nH]n(-c2ccc3c(c2)C(C)(C)CC3)c(=O)c1/N=N/c1cccc(C2=CC(C(=O)O)=CCC2)c1O.Nc1cccc(-c2cccc(C(=O)O)c2)c1O.
What is the InChIKey of 3-(3-amino-2-hydroxyphenyl)benzoic acid;3-[3-[[2-(3,3-dimethyl-1,2-dihydroinden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid;5-[3-[[2-(3,3-dimethyl-1,2-dihydroinden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]cyclohexa-1,5-diene-1-carboxylic acid;2-(3,3-dimethyl-1,2-dihydroinden-5-yl)-5-methyl-4H-pyrazol-3-one?
The InChIKey is LHXJHVHWMJWCQT-BQMLOVFRSA-N. The full InChI is InChI=1S/C28H28N4O4.C28H26N4O4.C15H18N2O.C13H11NO3/c2*1-16-24(26(34)32(31-16)20-11-10-17-12-13-28(2,3)22(17)15-20)30-29-23-9-5-8-21(25(23)33)18-6-4-7-19(14-18)27(35)36;1-10-8-14(18)17(16-10)12-5-4-11-6-7-15(2,3)13(11)9-12;14-11-6-2-5-10(12(11)15)8-3-1-4-9(7-8)13(16)17/h5,7-11,14-15,31,33H,4,6,12-13H2,1-3H3,(H,35,36);4-11,14-15,31,33H,12-13H2,1-3H3,(H,35,36);4-5,9H,6-8H2,1-3H3;1-7,15H,14H2,(H,16,17)/b2*30-29+;;.
What are the key properties of 3-(3-amino-2-hydroxyphenyl)benzoic acid;3-[3-[[2-(3,3-dimethyl-1,2-dihydroinden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid;5-[3-[[2-(3,3-dimethyl-1,2-dihydroinden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]cyclohexa-1,5-diene-1-carboxylic acid;2-(3,3-dimethyl-1,2-dihydroinden-5-yl)-5-methyl-4H-pyrazol-3-one?
3-(3-amino-2-hydroxyphenyl)benzoic acid;3-[3-[[2-(3,3-dimethyl-1,2-dihydroinden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid;5-[3-[[2-(3,3-dimethyl-1,2-dihydroinden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]cyclohexa-1,5-diene-1-carboxylic acid;2-(3,3-dimethyl-1,2-dihydroinden-5-yl)-5-methyl-4H-pyrazol-3-one has a molecular weight of 1438.65 g/mol, XLogP of 17.55, 13 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-2-hydroxyphenyl)benzoic acid;3-[3-[[2-(3,3-dimethyl-1,2-dihydroinden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid;5-[3-[[2-(3,3-dimethyl-1,2-dihydroinden-5-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]cyclohexa-1,5-diene-1-carboxylic acid;2-(3,3-dimethyl-1,2-dihydroinden-5-yl)-5-methyl-4H-pyrazol-3-one is sourced from PubChem (CID 160979576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).