1-[5-(2-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone

C11H11N3O3 — CID 11322231

IUPAC1-[5-(2-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1CCC(c2ccccc2[N+](=O)[O-])=N1
InChIInChI=1S/C11H11N3O3/c1-8(15)13-7-6-10(12-13)9-4-2-3-5-11(9)14(16)17/h2-5H,6-7H2,1H3
InChIKeyOXZYMNOEEYRVIS-UHFFFAOYSA-N
MW233.23 g/mol
LogP1.55
Rot. Bonds2

About 1-[5-(2-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone

1-[5-(2-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 11322231) has the molecular formula C11H11N3O3 and a molecular weight of 233.23 g/mol. Its IUPAC name is 1-[5-(2-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-(2-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID11322231
Molecular FormulaC11H11N3O3
Molecular Weight233.23 g/mol
Exact Mass233.08
IUPAC Name1-[5-(2-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1CCC(c2ccccc2[N+](=O)[O-])=N1
InChIInChI=1S/C11H11N3O3/c1-8(15)13-7-6-10(12-13)9-4-2-3-5-11(9)14(16)17/h2-5H,6-7H2,1H3
InChIKeyOXZYMNOEEYRVIS-UHFFFAOYSA-N
XLogP1.55
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 1-[5-(2-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 1-[5-(2-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 11322231) is 1-[5-(2-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 1-[5-(2-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 1-[5-(2-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone is CC(=O)N1CCC(c2ccccc2[N+](=O)[O-])=N1.
What is the InChIKey of 1-[5-(2-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is OXZYMNOEEYRVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O3/c1-8(15)13-7-6-10(12-13)9-4-2-3-5-11(9)14(16)17/h2-5H,6-7H2,1H3.
What are the key properties of 1-[5-(2-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
1-[5-(2-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 233.23 g/mol, XLogP of 1.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 11322231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).