5-(furan-2-yl)-2-methylsulfonyl-3-(3-nitrophenyl)-3,4-dihydropyrazole

C14H13N3O5S — CID 3783683

IUPAC5-(furan-2-yl)-2-methylsulfonyl-3-(3-nitrophenyl)-3,4-dihydropyrazole
SMILESCS(=O)(=O)N1N=C(c2ccco2)CC1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H13N3O5S/c1-23(20,21)16-13(9-12(15-16)14-6-3-7-22-14)10-4-2-5-11(8-10)17(18)19/h2-8,13H,9H2,1H3
InChIKeyWGYXPSLVFHBECY-UHFFFAOYSA-N
MW335.34 g/mol
LogP2.30
Rot. Bonds4

About 5-(furan-2-yl)-2-methylsulfonyl-3-(3-nitrophenyl)-3,4-dihydropyrazole

5-(furan-2-yl)-2-methylsulfonyl-3-(3-nitrophenyl)-3,4-dihydropyrazole (PubChem CID 3783683) has the molecular formula C14H13N3O5S and a molecular weight of 335.34 g/mol. Its IUPAC name is 5-(furan-2-yl)-2-methylsulfonyl-3-(3-nitrophenyl)-3,4-dihydropyrazole.

Molecular Properties

Compound Name5-(furan-2-yl)-2-methylsulfonyl-3-(3-nitrophenyl)-3,4-dihydropyrazole
PubChem CID3783683
Molecular FormulaC14H13N3O5S
Molecular Weight335.34 g/mol
Exact Mass335.06
IUPAC Name5-(furan-2-yl)-2-methylsulfonyl-3-(3-nitrophenyl)-3,4-dihydropyrazole
SMILESCS(=O)(=O)N1N=C(c2ccco2)CC1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H13N3O5S/c1-23(20,21)16-13(9-12(15-16)14-6-3-7-22-14)10-4-2-5-11(8-10)17(18)19/h2-8,13H,9H2,1H3
InChIKeyWGYXPSLVFHBECY-UHFFFAOYSA-N
XLogP2.30
TPSA106.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.34
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(furan-2-yl)-2-methylsulfonyl-3-(3-nitrophenyl)-3,4-dihydropyrazole?
The IUPAC name of 5-(furan-2-yl)-2-methylsulfonyl-3-(3-nitrophenyl)-3,4-dihydropyrazole (CID 3783683) is 5-(furan-2-yl)-2-methylsulfonyl-3-(3-nitrophenyl)-3,4-dihydropyrazole.
What is the SMILES notation for 5-(furan-2-yl)-2-methylsulfonyl-3-(3-nitrophenyl)-3,4-dihydropyrazole?
The canonical SMILES for 5-(furan-2-yl)-2-methylsulfonyl-3-(3-nitrophenyl)-3,4-dihydropyrazole is CS(=O)(=O)N1N=C(c2ccco2)CC1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 5-(furan-2-yl)-2-methylsulfonyl-3-(3-nitrophenyl)-3,4-dihydropyrazole?
The InChIKey is WGYXPSLVFHBECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O5S/c1-23(20,21)16-13(9-12(15-16)14-6-3-7-22-14)10-4-2-5-11(8-10)17(18)19/h2-8,13H,9H2,1H3.
What are the key properties of 5-(furan-2-yl)-2-methylsulfonyl-3-(3-nitrophenyl)-3,4-dihydropyrazole?
5-(furan-2-yl)-2-methylsulfonyl-3-(3-nitrophenyl)-3,4-dihydropyrazole has a molecular weight of 335.34 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(furan-2-yl)-2-methylsulfonyl-3-(3-nitrophenyl)-3,4-dihydropyrazole is sourced from PubChem (CID 3783683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).