[2-(4-methylphenyl)sulfonyl-4-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-(oxiran-2-yl)methanone

C19H17N3O6S — CID 3562364

IUPAC[2-(4-methylphenyl)sulfonyl-4-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-(oxiran-2-yl)methanone
SMILESCc1ccc(S(=O)(=O)N2CC(c3cccc([N+](=O)[O-])c3)C(C(=O)C3CO3)=N2)cc1
InChIInChI=1S/C19H17N3O6S/c1-12-5-7-15(8-6-12)29(26,27)21-10-16(18(20-21)19(23)17-11-28-17)13-3-2-4-14(9-13)22(24)25/h2-9,16-17H,10-11H2,1H3
InChIKeyKLKDJCSOJQMCRI-UHFFFAOYSA-N
MW415.43 g/mol
LogP2.02
Rot. Bonds6

About [2-(4-methylphenyl)sulfonyl-4-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-(oxiran-2-yl)methanone

[2-(4-methylphenyl)sulfonyl-4-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-(oxiran-2-yl)methanone (PubChem CID 3562364) has the molecular formula C19H17N3O6S and a molecular weight of 415.43 g/mol. Its IUPAC name is [2-(4-methylphenyl)sulfonyl-4-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-(oxiran-2-yl)methanone.

Molecular Properties

Compound Name[2-(4-methylphenyl)sulfonyl-4-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-(oxiran-2-yl)methanone
PubChem CID3562364
Molecular FormulaC19H17N3O6S
Molecular Weight415.43 g/mol
Exact Mass415.08
IUPAC Name[2-(4-methylphenyl)sulfonyl-4-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-(oxiran-2-yl)methanone
SMILESCc1ccc(S(=O)(=O)N2CC(c3cccc([N+](=O)[O-])c3)C(C(=O)C3CO3)=N2)cc1
InChIInChI=1S/C19H17N3O6S/c1-12-5-7-15(8-6-12)29(26,27)21-10-16(18(20-21)19(23)17-11-28-17)13-3-2-4-14(9-13)22(24)25/h2-9,16-17H,10-11H2,1H3
InChIKeyKLKDJCSOJQMCRI-UHFFFAOYSA-N
XLogP2.02
TPSA122.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.43
LogP ≤ 52.02
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(4-methylphenyl)sulfonyl-4-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-(oxiran-2-yl)methanone?
The IUPAC name of [2-(4-methylphenyl)sulfonyl-4-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-(oxiran-2-yl)methanone (CID 3562364) is [2-(4-methylphenyl)sulfonyl-4-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-(oxiran-2-yl)methanone.
What is the SMILES notation for [2-(4-methylphenyl)sulfonyl-4-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-(oxiran-2-yl)methanone?
The canonical SMILES for [2-(4-methylphenyl)sulfonyl-4-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-(oxiran-2-yl)methanone is Cc1ccc(S(=O)(=O)N2CC(c3cccc([N+](=O)[O-])c3)C(C(=O)C3CO3)=N2)cc1.
What is the InChIKey of [2-(4-methylphenyl)sulfonyl-4-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-(oxiran-2-yl)methanone?
The InChIKey is KLKDJCSOJQMCRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O6S/c1-12-5-7-15(8-6-12)29(26,27)21-10-16(18(20-21)19(23)17-11-28-17)13-3-2-4-14(9-13)22(24)25/h2-9,16-17H,10-11H2,1H3.
What are the key properties of [2-(4-methylphenyl)sulfonyl-4-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-(oxiran-2-yl)methanone?
[2-(4-methylphenyl)sulfonyl-4-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-(oxiran-2-yl)methanone has a molecular weight of 415.43 g/mol, XLogP of 2.02, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylphenyl)sulfonyl-4-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-(oxiran-2-yl)methanone is sourced from PubChem (CID 3562364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).