[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 5-nitrothiophene-2-carboxylate

C16H13N3O5S — CID 7861191

IUPAC[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 5-nitrothiophene-2-carboxylate
SMILESO=C(OCC(=O)N1CCC(c2ccccc2)=N1)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C16H13N3O5S/c20-14(10-24-16(21)13-6-7-15(25-13)19(22)23)18-9-8-12(17-18)11-4-2-1-3-5-11/h1-7H,8-10H2
InChIKeyFODSSOUUELKEJI-UHFFFAOYSA-N
MW359.36 g/mol
LogP2.45
Rot. Bonds5

About [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 5-nitrothiophene-2-carboxylate

[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 5-nitrothiophene-2-carboxylate (PubChem CID 7861191) has the molecular formula C16H13N3O5S and a molecular weight of 359.36 g/mol. Its IUPAC name is [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 5-nitrothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 5-nitrothiophene-2-carboxylate
PubChem CID7861191
Molecular FormulaC16H13N3O5S
Molecular Weight359.36 g/mol
Exact Mass359.06
IUPAC Name[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 5-nitrothiophene-2-carboxylate
SMILESO=C(OCC(=O)N1CCC(c2ccccc2)=N1)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C16H13N3O5S/c20-14(10-24-16(21)13-6-7-15(25-13)19(22)23)18-9-8-12(17-18)11-4-2-1-3-5-11/h1-7H,8-10H2
InChIKeyFODSSOUUELKEJI-UHFFFAOYSA-N
XLogP2.45
TPSA102.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.36
LogP ≤ 52.45
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-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 5-nitrothiophene-2-carboxylate?
The IUPAC name of [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 5-nitrothiophene-2-carboxylate (CID 7861191) is [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 5-nitrothiophene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 5-nitrothiophene-2-carboxylate?
The canonical SMILES for [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 5-nitrothiophene-2-carboxylate is O=C(OCC(=O)N1CCC(c2ccccc2)=N1)c1ccc([N+](=O)[O-])s1.
What is the InChIKey of [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 5-nitrothiophene-2-carboxylate?
The InChIKey is FODSSOUUELKEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O5S/c20-14(10-24-16(21)13-6-7-15(25-13)19(22)23)18-9-8-12(17-18)11-4-2-1-3-5-11/h1-7H,8-10H2.
What are the key properties of [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 5-nitrothiophene-2-carboxylate?
[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 5-nitrothiophene-2-carboxylate has a molecular weight of 359.36 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 5-nitrothiophene-2-carboxylate is sourced from PubChem (CID 7861191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).