6-(4-hydroxyphenyl)-4-(3-nitrophenyl)-2,3a,4,5-tetrahydroindazol-3-one

C19H15N3O4 — CID 137169174

IUPAC6-(4-hydroxyphenyl)-4-(3-nitrophenyl)-2,3a,4,5-tetrahydroindazol-3-one
SMILESO=C1NN=C2C=C(c3ccc(O)cc3)CC(c3cccc([N+](=O)[O-])c3)C12
InChIInChI=1S/C19H15N3O4/c23-15-6-4-11(5-7-15)13-9-16(18-17(10-13)20-21-19(18)24)12-2-1-3-14(8-12)22(25)26/h1-8,10,16,18,23H,9H2,(H,21,24)
InChIKeyQDQMUJLVINBCIW-UHFFFAOYSA-N
MW349.35 g/mol
LogP2.97
Rot. Bonds3

About 6-(4-hydroxyphenyl)-4-(3-nitrophenyl)-2,3a,4,5-tetrahydroindazol-3-one

6-(4-hydroxyphenyl)-4-(3-nitrophenyl)-2,3a,4,5-tetrahydroindazol-3-one (PubChem CID 137169174) has the molecular formula C19H15N3O4 and a molecular weight of 349.35 g/mol. Its IUPAC name is 6-(4-hydroxyphenyl)-4-(3-nitrophenyl)-2,3a,4,5-tetrahydroindazol-3-one.

Molecular Properties

Compound Name6-(4-hydroxyphenyl)-4-(3-nitrophenyl)-2,3a,4,5-tetrahydroindazol-3-one
PubChem CID137169174
Molecular FormulaC19H15N3O4
Molecular Weight349.35 g/mol
Exact Mass349.11
IUPAC Name6-(4-hydroxyphenyl)-4-(3-nitrophenyl)-2,3a,4,5-tetrahydroindazol-3-one
SMILESO=C1NN=C2C=C(c3ccc(O)cc3)CC(c3cccc([N+](=O)[O-])c3)C12
InChIInChI=1S/C19H15N3O4/c23-15-6-4-11(5-7-15)13-9-16(18-17(10-13)20-21-19(18)24)12-2-1-3-14(8-12)22(25)26/h1-8,10,16,18,23H,9H2,(H,21,24)
InChIKeyQDQMUJLVINBCIW-UHFFFAOYSA-N
XLogP2.97
TPSA104.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-(4-hydroxyphenyl)-4-(3-nitrophenyl)-2,3a,4,5-tetrahydroindazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-hydroxy-N'-[(E)-(4-hydroxy-3-nitrophenyl)methylidene]-2,2-diphenylacetohydrazide
CID 135624573
4-hydroxy-N'-[1-(3-nitrophenyl)ethylidene]benzohydrazide
CID 5402794
N'-{2-hydroxy-5-nitrobenzylidene}cyclohexanecarbohydrazide
CID 135401405
N'-[(E)-(4-Hydroxy-3-nitrophenyl)methylidene]-2,2-diphenylcyclopropane-1-carbohydrazide
CID 135455062
6-(4-Methoxyphenyl)-4-(3-nitrophenyl)-2,3a,4,5-tetrahydroindazol-3-one
CID 118721362
N'-[(E)-(2-hydroxy-5-nitrophenyl)methylidene]-2-phenylacetohydrazide
CID 135643363
6-(4-hydroxyphenyl)-4-(3-nitrophenyl)-4,5-dihydro-3aH-2,1-benzoxazol-3-one
CID 137169175
N'-[(E)-(4-hydroxyphenyl)methylidene]-2-(4-nitrophenyl)acetohydrazide
CID 135541705
N-[(2-hydroxy-5-nitrophenyl)methylideneamino]cyclohexanecarboxamide
CID 3386760
4-[(4-Hydroxyphenyl)methyl]-5-(4-nitrophenyl)-2,3-dihydro-1h-pyrazol-3-one
CID 129839585
N'-(4-hydroxybenzylidene)-3-nitrobenzohydrazide
CID 135533484
N-[(E)-1-(5-fluoro-2-hydroxyphenyl)ethylideneamino]-3-nitrobenzamide
CID 135612556

Frequently Asked Questions

What is the IUPAC name of 6-(4-hydroxyphenyl)-4-(3-nitrophenyl)-2,3a,4,5-tetrahydroindazol-3-one?
The IUPAC name of 6-(4-hydroxyphenyl)-4-(3-nitrophenyl)-2,3a,4,5-tetrahydroindazol-3-one (CID 137169174) is 6-(4-hydroxyphenyl)-4-(3-nitrophenyl)-2,3a,4,5-tetrahydroindazol-3-one.
What is the SMILES notation for 6-(4-hydroxyphenyl)-4-(3-nitrophenyl)-2,3a,4,5-tetrahydroindazol-3-one?
The canonical SMILES for 6-(4-hydroxyphenyl)-4-(3-nitrophenyl)-2,3a,4,5-tetrahydroindazol-3-one is O=C1NN=C2C=C(c3ccc(O)cc3)CC(c3cccc([N+](=O)[O-])c3)C12.
What is the InChIKey of 6-(4-hydroxyphenyl)-4-(3-nitrophenyl)-2,3a,4,5-tetrahydroindazol-3-one?
The InChIKey is QDQMUJLVINBCIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O4/c23-15-6-4-11(5-7-15)13-9-16(18-17(10-13)20-21-19(18)24)12-2-1-3-14(8-12)22(25)26/h1-8,10,16,18,23H,9H2,(H,21,24).
What are the key properties of 6-(4-hydroxyphenyl)-4-(3-nitrophenyl)-2,3a,4,5-tetrahydroindazol-3-one?
6-(4-hydroxyphenyl)-4-(3-nitrophenyl)-2,3a,4,5-tetrahydroindazol-3-one has a molecular weight of 349.35 g/mol, XLogP of 2.97, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-hydroxyphenyl)-4-(3-nitrophenyl)-2,3a,4,5-tetrahydroindazol-3-one is sourced from PubChem (CID 137169174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).