[2-[5-(4-fluorophenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] nitrate

C17H13FN4O6 — CID 127031711

IUPAC[2-[5-(4-fluorophenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] nitrate
SMILESO=C(CO[N+](=O)[O-])N1N=C(c2ccc(F)cc2)CC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H13FN4O6/c18-13-5-1-11(2-6-13)15-9-16(12-3-7-14(8-4-12)21(24)25)20(19-15)17(23)10-28-22(26)27/h1-8,16H,9-10H2
InChIKeyIZJGLXLLLUFYQV-UHFFFAOYSA-N
MW388.31 g/mol
LogP2.62
Rot. Bonds6

About [2-[5-(4-fluorophenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] nitrate

[2-[5-(4-fluorophenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] nitrate (PubChem CID 127031711) has the molecular formula C17H13FN4O6 and a molecular weight of 388.31 g/mol. Its IUPAC name is [2-[5-(4-fluorophenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] nitrate.

Molecular Properties

Compound Name[2-[5-(4-fluorophenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] nitrate
PubChem CID127031711
Molecular FormulaC17H13FN4O6
Molecular Weight388.31 g/mol
Exact Mass388.08
IUPAC Name[2-[5-(4-fluorophenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] nitrate
SMILESO=C(CO[N+](=O)[O-])N1N=C(c2ccc(F)cc2)CC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H13FN4O6/c18-13-5-1-11(2-6-13)15-9-16(12-3-7-14(8-4-12)21(24)25)20(19-15)17(23)10-28-22(26)27/h1-8,16H,9-10H2
InChIKeyIZJGLXLLLUFYQV-UHFFFAOYSA-N
XLogP2.62
TPSA128.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.31
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 [2-[5-(4-fluorophenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] nitrate?
The IUPAC name of [2-[5-(4-fluorophenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] nitrate (CID 127031711) is [2-[5-(4-fluorophenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] nitrate.
What is the SMILES notation for [2-[5-(4-fluorophenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] nitrate?
The canonical SMILES for [2-[5-(4-fluorophenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] nitrate is O=C(CO[N+](=O)[O-])N1N=C(c2ccc(F)cc2)CC1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-[5-(4-fluorophenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] nitrate?
The InChIKey is IZJGLXLLLUFYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN4O6/c18-13-5-1-11(2-6-13)15-9-16(12-3-7-14(8-4-12)21(24)25)20(19-15)17(23)10-28-22(26)27/h1-8,16H,9-10H2.
What are the key properties of [2-[5-(4-fluorophenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] nitrate?
[2-[5-(4-fluorophenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] nitrate has a molecular weight of 388.31 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-(4-fluorophenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] nitrate is sourced from PubChem (CID 127031711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).