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

C19H21N3O4 — CID 127027917

IUPAC2-benzyl-1-(3-ethoxypropyl)-5-nitroindazol-3-one
SMILESCCOCCCn1c2ccc([N+](=O)[O-])cc2c(=O)n1Cc1ccccc1
InChIInChI=1S/C19H21N3O4/c1-2-26-12-6-11-20-18-10-9-16(22(24)25)13-17(18)19(23)21(20)14-15-7-4-3-5-8-15/h3-5,7-10,13H,2,6,11-12,14H2,1H3
InChIKeyCCCRTWPOHFRDPN-UHFFFAOYSA-N
MW355.39 g/mol
LogP3.19
Rot. Bonds8

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

2-benzyl-1-(3-ethoxypropyl)-5-nitroindazol-3-one (PubChem CID 127027917) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is 2-benzyl-1-(3-ethoxypropyl)-5-nitroindazol-3-one.

Molecular Properties

Compound Name2-benzyl-1-(3-ethoxypropyl)-5-nitroindazol-3-one
PubChem CID127027917
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Name2-benzyl-1-(3-ethoxypropyl)-5-nitroindazol-3-one
SMILESCCOCCCn1c2ccc([N+](=O)[O-])cc2c(=O)n1Cc1ccccc1
InChIInChI=1S/C19H21N3O4/c1-2-26-12-6-11-20-18-10-9-16(22(24)25)13-17(18)19(23)21(20)14-15-7-4-3-5-8-15/h3-5,7-10,13H,2,6,11-12,14H2,1H3
InChIKeyCCCRTWPOHFRDPN-UHFFFAOYSA-N
XLogP3.19
TPSA79.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-(3-ethoxypropyl)-5-nitroindazol-3-one?
The IUPAC name of 2-benzyl-1-(3-ethoxypropyl)-5-nitroindazol-3-one (CID 127027917) is 2-benzyl-1-(3-ethoxypropyl)-5-nitroindazol-3-one.
What is the SMILES notation for 2-benzyl-1-(3-ethoxypropyl)-5-nitroindazol-3-one?
The canonical SMILES for 2-benzyl-1-(3-ethoxypropyl)-5-nitroindazol-3-one is CCOCCCn1c2ccc([N+](=O)[O-])cc2c(=O)n1Cc1ccccc1.
What is the InChIKey of 2-benzyl-1-(3-ethoxypropyl)-5-nitroindazol-3-one?
The InChIKey is CCCRTWPOHFRDPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4/c1-2-26-12-6-11-20-18-10-9-16(22(24)25)13-17(18)19(23)21(20)14-15-7-4-3-5-8-15/h3-5,7-10,13H,2,6,11-12,14H2,1H3.
What are the key properties of 2-benzyl-1-(3-ethoxypropyl)-5-nitroindazol-3-one?
2-benzyl-1-(3-ethoxypropyl)-5-nitroindazol-3-one has a molecular weight of 355.39 g/mol, XLogP of 3.19, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-(3-ethoxypropyl)-5-nitroindazol-3-one is sourced from PubChem (CID 127027917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).