5-cyclopenta-1,4-dien-1-yl-3-(5-nitrofuran-2-yl)-4,5-dihydro-1H-pyrazole

C12H11N3O3 — CID 135692528

IUPAC5-cyclopenta-1,4-dien-1-yl-3-(5-nitrofuran-2-yl)-4,5-dihydro-1H-pyrazole
SMILESO=[N+]([O-])c1ccc(C2=NNC(C3=CCC=C3)C2)o1
InChIInChI=1S/C12H11N3O3/c16-15(17)12-6-5-11(18-12)10-7-9(13-14-10)8-3-1-2-4-8/h1,3-6,9,13H,2,7H2
InChIKeyMFIGGKHDAYJMOI-UHFFFAOYSA-N
MW245.24 g/mol
LogP2.14
Rot. Bonds3

About 5-cyclopenta-1,4-dien-1-yl-3-(5-nitrofuran-2-yl)-4,5-dihydro-1H-pyrazole

5-cyclopenta-1,4-dien-1-yl-3-(5-nitrofuran-2-yl)-4,5-dihydro-1H-pyrazole (PubChem CID 135692528) has the molecular formula C12H11N3O3 and a molecular weight of 245.24 g/mol. Its IUPAC name is 5-cyclopenta-1,4-dien-1-yl-3-(5-nitrofuran-2-yl)-4,5-dihydro-1H-pyrazole.

Molecular Properties

Compound Name5-cyclopenta-1,4-dien-1-yl-3-(5-nitrofuran-2-yl)-4,5-dihydro-1H-pyrazole
PubChem CID135692528
Molecular FormulaC12H11N3O3
Molecular Weight245.24 g/mol
Exact Mass245.08
IUPAC Name5-cyclopenta-1,4-dien-1-yl-3-(5-nitrofuran-2-yl)-4,5-dihydro-1H-pyrazole
SMILESO=[N+]([O-])c1ccc(C2=NNC(C3=CCC=C3)C2)o1
InChIInChI=1S/C12H11N3O3/c16-15(17)12-6-5-11(18-12)10-7-9(13-14-10)8-3-1-2-4-8/h1,3-6,9,13H,2,7H2
InChIKeyMFIGGKHDAYJMOI-UHFFFAOYSA-N
XLogP2.14
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 5-cyclopenta-1,4-dien-1-yl-3-(5-nitrofuran-2-yl)-4,5-dihydro-1H-pyrazole?
The IUPAC name of 5-cyclopenta-1,4-dien-1-yl-3-(5-nitrofuran-2-yl)-4,5-dihydro-1H-pyrazole (CID 135692528) is 5-cyclopenta-1,4-dien-1-yl-3-(5-nitrofuran-2-yl)-4,5-dihydro-1H-pyrazole.
What is the SMILES notation for 5-cyclopenta-1,4-dien-1-yl-3-(5-nitrofuran-2-yl)-4,5-dihydro-1H-pyrazole?
The canonical SMILES for 5-cyclopenta-1,4-dien-1-yl-3-(5-nitrofuran-2-yl)-4,5-dihydro-1H-pyrazole is O=[N+]([O-])c1ccc(C2=NNC(C3=CCC=C3)C2)o1.
What is the InChIKey of 5-cyclopenta-1,4-dien-1-yl-3-(5-nitrofuran-2-yl)-4,5-dihydro-1H-pyrazole?
The InChIKey is MFIGGKHDAYJMOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3/c16-15(17)12-6-5-11(18-12)10-7-9(13-14-10)8-3-1-2-4-8/h1,3-6,9,13H,2,7H2.
What are the key properties of 5-cyclopenta-1,4-dien-1-yl-3-(5-nitrofuran-2-yl)-4,5-dihydro-1H-pyrazole?
5-cyclopenta-1,4-dien-1-yl-3-(5-nitrofuran-2-yl)-4,5-dihydro-1H-pyrazole has a molecular weight of 245.24 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopenta-1,4-dien-1-yl-3-(5-nitrofuran-2-yl)-4,5-dihydro-1H-pyrazole is sourced from PubChem (CID 135692528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).