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

C17H14N4O6 — CID 127031945

IUPAC[2-[3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] nitrate
SMILESO=C(CO[N+](=O)[O-])N1N=C(c2ccccc2)CC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H14N4O6/c22-17(11-27-21(25)26)19-16(13-6-8-14(9-7-13)20(23)24)10-15(18-19)12-4-2-1-3-5-12/h1-9,16H,10-11H2
InChIKeyKIEJLBXPEQXSEW-UHFFFAOYSA-N
MW370.32 g/mol
LogP2.48
Rot. Bonds6

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

[2-[3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] nitrate (PubChem CID 127031945) has the molecular formula C17H14N4O6 and a molecular weight of 370.32 g/mol. Its IUPAC name is [2-[3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] nitrate.

Molecular Properties

Compound Name[2-[3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] nitrate
PubChem CID127031945
Molecular FormulaC17H14N4O6
Molecular Weight370.32 g/mol
Exact Mass370.09
IUPAC Name[2-[3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] nitrate
SMILESO=C(CO[N+](=O)[O-])N1N=C(c2ccccc2)CC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H14N4O6/c22-17(11-27-21(25)26)19-16(13-6-8-14(9-7-13)20(23)24)10-15(18-19)12-4-2-1-3-5-12/h1-9,16H,10-11H2
InChIKeyKIEJLBXPEQXSEW-UHFFFAOYSA-N
XLogP2.48
TPSA128.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.32
LogP ≤ 52.48
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-[3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] nitrate?
The IUPAC name of [2-[3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] nitrate (CID 127031945) is [2-[3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] nitrate.
What is the SMILES notation for [2-[3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] nitrate?
The canonical SMILES for [2-[3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] nitrate is O=C(CO[N+](=O)[O-])N1N=C(c2ccccc2)CC1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-[3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] nitrate?
The InChIKey is KIEJLBXPEQXSEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O6/c22-17(11-27-21(25)26)19-16(13-6-8-14(9-7-13)20(23)24)10-15(18-19)12-4-2-1-3-5-12/h1-9,16H,10-11H2.
What are the key properties of [2-[3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] nitrate?
[2-[3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] nitrate has a molecular weight of 370.32 g/mol, XLogP of 2.48, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] nitrate is sourced from PubChem (CID 127031945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).