4-[3-[4-(3-hydroxypropoxy)-3-methoxyphenyl]-5-(4-nitrophenyl)-3,4-dihydropyrazole-2-carbonyl]benzenesulfonamide

C26H26N4O8S — CID 177491611

About 4-[3-[4-(3-hydroxypropoxy)-3-methoxyphenyl]-5-(4-nitrophenyl)-3,4-dihydropyrazole-2-carbonyl]benzenesulfonamide

4-[3-[4-(3-hydroxypropoxy)-3-methoxyphenyl]-5-(4-nitrophenyl)-3,4-dihydropyrazole-2-carbonyl]benzenesulfonamide (PubChem CID 177491611) has the molecular formula C26H26N4O8S and a molecular weight of 554.58 g/mol. Its IUPAC name is 4-[3-[4-(3-hydroxypropoxy)-3-methoxyphenyl]-5-(4-nitrophenyl)-3,4-dihydropyrazole-2-carbonyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[3-[4-(3-hydroxypropoxy)-3-methoxyphenyl]-5-(4-nitrophenyl)-3,4-dihydropyrazole-2-carbonyl]benzenesulfonamide
• PubChem CID: 177491611
• Molecular Formula: C26H26N4O8S
• Molecular Weight: 554.58 g/mol
• Exact Mass: 554.15
• IUPAC Name: 4-[3-[4-(3-hydroxypropoxy)-3-methoxyphenyl]-5-(4-nitrophenyl)-3,4-dihydropyrazole-2-carbonyl]benzenesulfonamide
• SMILES: COc1cc(C2CC(c3ccc([N+](=O)[O-])cc3)=NN2C(=O)c2ccc(S(N)(=O)=O)cc2)ccc1OCCCO
• InChI: InChI=1S/C26H26N4O8S/c1-37-25-15-19(7-12-24(25)38-14-2-13-31)23-16-22(17-3-8-20(9-4-17)30(33)34)28-29(23)26(32)18-5-10-21(11-6-18)39(27,35)36/h3-12,15,23,31H,2,13-14,16H2,1H3,(H2,27,35,36)
• InChIKey: DGXJZSTYFJAHRE-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 174.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.58
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(3-hydroxypropoxy)-3-methoxyphenyl]-5-(4-nitrophenyl)-3,4-dihydropyrazole-2-carbonyl]benzenesulfonamide?

The IUPAC name of 4-[3-[4-(3-hydroxypropoxy)-3-methoxyphenyl]-5-(4-nitrophenyl)-3,4-dihydropyrazole-2-carbonyl]benzenesulfonamide (CID 177491611) is 4-[3-[4-(3-hydroxypropoxy)-3-methoxyphenyl]-5-(4-nitrophenyl)-3,4-dihydropyrazole-2-carbonyl]benzenesulfonamide.

What is the SMILES notation for 4-[3-[4-(3-hydroxypropoxy)-3-methoxyphenyl]-5-(4-nitrophenyl)-3,4-dihydropyrazole-2-carbonyl]benzenesulfonamide?

The canonical SMILES for 4-[3-[4-(3-hydroxypropoxy)-3-methoxyphenyl]-5-(4-nitrophenyl)-3,4-dihydropyrazole-2-carbonyl]benzenesulfonamide is COc1cc(C2CC(c3ccc([N+](=O)[O-])cc3)=NN2C(=O)c2ccc(S(N)(=O)=O)cc2)ccc1OCCCO.

What is the InChIKey of 4-[3-[4-(3-hydroxypropoxy)-3-methoxyphenyl]-5-(4-nitrophenyl)-3,4-dihydropyrazole-2-carbonyl]benzenesulfonamide?

The InChIKey is DGXJZSTYFJAHRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O8S/c1-37-25-15-19(7-12-24(25)38-14-2-13-31)23-16-22(17-3-8-20(9-4-17)30(33)34)28-29(23)26(32)18-5-10-21(11-6-18)39(27,35)36/h3-12,15,23,31H,2,13-14,16H2,1H3,(H2,27,35,36).

What are the key properties of 4-[3-[4-(3-hydroxypropoxy)-3-methoxyphenyl]-5-(4-nitrophenyl)-3,4-dihydropyrazole-2-carbonyl]benzenesulfonamide?

4-[3-[4-(3-hydroxypropoxy)-3-methoxyphenyl]-5-(4-nitrophenyl)-3,4-dihydropyrazole-2-carbonyl]benzenesulfonamide has a molecular weight of 554.58 g/mol, XLogP of 3.00, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-(3-hydroxypropoxy)-3-methoxyphenyl]-5-(4-nitrophenyl)-3,4-dihydropyrazole-2-carbonyl]benzenesulfonamide is sourced from PubChem (CID 177491611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).