2-benzyl-1-(3-hydroxypropyl)-5-nitroindazol-3-one

C17H17N3O4 — CID 127027269

IUPAC2-benzyl-1-(3-hydroxypropyl)-5-nitroindazol-3-one
SMILESO=c1c2cc([N+](=O)[O-])ccc2n(CCCO)n1Cc1ccccc1
InChIInChI=1S/C17H17N3O4/c21-10-4-9-18-16-8-7-14(20(23)24)11-15(16)17(22)19(18)12-13-5-2-1-3-6-13/h1-3,5-8,11,21H,4,9-10,12H2
InChIKeyWZIUWYNBAAZUBX-UHFFFAOYSA-N
MW327.34 g/mol
LogP2.14
Rot. Bonds6

About 2-benzyl-1-(3-hydroxypropyl)-5-nitroindazol-3-one

2-benzyl-1-(3-hydroxypropyl)-5-nitroindazol-3-one (PubChem CID 127027269) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is 2-benzyl-1-(3-hydroxypropyl)-5-nitroindazol-3-one.

Molecular Properties

Compound Name2-benzyl-1-(3-hydroxypropyl)-5-nitroindazol-3-one
PubChem CID127027269
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC Name2-benzyl-1-(3-hydroxypropyl)-5-nitroindazol-3-one
SMILESO=c1c2cc([N+](=O)[O-])ccc2n(CCCO)n1Cc1ccccc1
InChIInChI=1S/C17H17N3O4/c21-10-4-9-18-16-8-7-14(20(23)24)11-15(16)17(22)19(18)12-13-5-2-1-3-6-13/h1-3,5-8,11,21H,4,9-10,12H2
InChIKeyWZIUWYNBAAZUBX-UHFFFAOYSA-N
XLogP2.14
TPSA90.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-benzyl-1-(3-hydroxypropyl)-5-nitroindazol-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

1-benzyl-5-nitro-2,3-dihydro-1H-indole-2,3-dione
CID 10826725
1-(3-nitrobenzyl)-1H-indole-2,3-dione
CID 1719768
2-(2-Benzyl-5-nitro-3-oxoindazol-1-yl)ethyl acetate
CID 127027918
2-Benzyl-1-(2-hydroxyethyl)-5-nitroindazol-3-one
CID 127030910
2,3-Dihydroindol-1-yl-(3-nitrophenyl)methanone
CID 694109
4-(2-benzyl-5-nitro-3-oxoindazol-1-yl)-N,N-dimethylbutanamide
CID 127027268
2-Benzyl-1-ethenyl-5-nitroindazol-3-one
CID 127027879
2-Benzyl-5-nitro-1-prop-2-ynylindazol-3-one
CID 127026960
2-(2-Benzyl-5-nitro-3-oxoindazol-1-yl)acetonitrile
CID 127026962
Methyl 3-(2-benzyl-5-nitro-3-oxoindazol-1-yl)propanoate
CID 127026963
2-Benzyl-1-(2-methoxyethyl)-5-nitroindazol-3-one
CID 127027270
2-Benzyl-1-(3-ethoxypropyl)-5-nitroindazol-3-one
CID 127027917

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-(3-hydroxypropyl)-5-nitroindazol-3-one?
The IUPAC name of 2-benzyl-1-(3-hydroxypropyl)-5-nitroindazol-3-one (CID 127027269) is 2-benzyl-1-(3-hydroxypropyl)-5-nitroindazol-3-one.
What is the SMILES notation for 2-benzyl-1-(3-hydroxypropyl)-5-nitroindazol-3-one?
The canonical SMILES for 2-benzyl-1-(3-hydroxypropyl)-5-nitroindazol-3-one is O=c1c2cc([N+](=O)[O-])ccc2n(CCCO)n1Cc1ccccc1.
What is the InChIKey of 2-benzyl-1-(3-hydroxypropyl)-5-nitroindazol-3-one?
The InChIKey is WZIUWYNBAAZUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4/c21-10-4-9-18-16-8-7-14(20(23)24)11-15(16)17(22)19(18)12-13-5-2-1-3-6-13/h1-3,5-8,11,21H,4,9-10,12H2.
What are the key properties of 2-benzyl-1-(3-hydroxypropyl)-5-nitroindazol-3-one?
2-benzyl-1-(3-hydroxypropyl)-5-nitroindazol-3-one has a molecular weight of 327.34 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-(3-hydroxypropyl)-5-nitroindazol-3-one is sourced from PubChem (CID 127027269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).