5-(3-nitrophenyl)-4-octyl-1,2-dihydropyrazol-3-one

C17H23N3O3 — CID 10663303

IUPAC5-(3-nitrophenyl)-4-octyl-1,2-dihydropyrazol-3-one
SMILESCCCCCCCCc1c(-c2cccc([N+](=O)[O-])c2)[nH][nH]c1=O
InChIInChI=1S/C17H23N3O3/c1-2-3-4-5-6-7-11-15-16(18-19-17(15)21)13-9-8-10-14(12-13)20(22)23/h8-10,12H,2-7,11H2,1H3,(H2,18,19,21)
InChIKeyMXLOTTSSFYYHMP-UHFFFAOYSA-N
MW317.39 g/mol
LogP4.18
Rot. Bonds9

About 5-(3-nitrophenyl)-4-octyl-1,2-dihydropyrazol-3-one

5-(3-nitrophenyl)-4-octyl-1,2-dihydropyrazol-3-one (PubChem CID 10663303) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is 5-(3-nitrophenyl)-4-octyl-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-(3-nitrophenyl)-4-octyl-1,2-dihydropyrazol-3-one
PubChem CID10663303
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name5-(3-nitrophenyl)-4-octyl-1,2-dihydropyrazol-3-one
SMILESCCCCCCCCc1c(-c2cccc([N+](=O)[O-])c2)[nH][nH]c1=O
InChIInChI=1S/C17H23N3O3/c1-2-3-4-5-6-7-11-15-16(18-19-17(15)21)13-9-8-10-14(12-13)20(22)23/h8-10,12H,2-7,11H2,1H3,(H2,18,19,21)
InChIKeyMXLOTTSSFYYHMP-UHFFFAOYSA-N
XLogP4.18
TPSA91.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 5-(3-nitrophenyl)-4-octyl-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-(3-nitrophenyl)-4-octyl-1,2-dihydropyrazol-3-one (CID 10663303) is 5-(3-nitrophenyl)-4-octyl-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-(3-nitrophenyl)-4-octyl-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-(3-nitrophenyl)-4-octyl-1,2-dihydropyrazol-3-one is CCCCCCCCc1c(-c2cccc([N+](=O)[O-])c2)[nH][nH]c1=O.
What is the InChIKey of 5-(3-nitrophenyl)-4-octyl-1,2-dihydropyrazol-3-one?
The InChIKey is MXLOTTSSFYYHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-2-3-4-5-6-7-11-15-16(18-19-17(15)21)13-9-8-10-14(12-13)20(22)23/h8-10,12H,2-7,11H2,1H3,(H2,18,19,21).
What are the key properties of 5-(3-nitrophenyl)-4-octyl-1,2-dihydropyrazol-3-one?
5-(3-nitrophenyl)-4-octyl-1,2-dihydropyrazol-3-one has a molecular weight of 317.39 g/mol, XLogP of 4.18, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-nitrophenyl)-4-octyl-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 10663303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).