8-[2-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]-7-methoxychromen-2-one

C26H21ClN2O5S — CID 71574879

About 8-[2-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]-7-methoxychromen-2-one

8-[2-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]-7-methoxychromen-2-one (PubChem CID 71574879) has the molecular formula C26H21ClN2O5S and a molecular weight of 508.98 g/mol. Its IUPAC name is 8-[2-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]-7-methoxychromen-2-one.

Molecular Properties

• Compound Name: 8-[2-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]-7-methoxychromen-2-one
• PubChem CID: 71574879
• Molecular Formula: C26H21ClN2O5S
• Molecular Weight: 508.98 g/mol
• Exact Mass: 508.09
• IUPAC Name: 8-[2-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]-7-methoxychromen-2-one
• SMILES: COc1ccc2ccc(=O)oc2c1C1=NN(S(=O)(=O)c2ccc(Cl)cc2)C(c2ccc(C)cc2)C1
• InChI: InChI=1S/C26H21ClN2O5S/c1-16-3-5-17(6-4-16)22-15-21(28-29(22)35(31,32)20-11-9-19(27)10-12-20)25-23(33-2)13-7-18-8-14-24(30)34-26(18)25/h3-14,22H,15H2,1-2H3
• InChIKey: YZGXHLJMDXHAAO-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 89.18 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.98
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[2-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]-7-methoxychromen-2-one?

The IUPAC name of 8-[2-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]-7-methoxychromen-2-one (CID 71574879) is 8-[2-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]-7-methoxychromen-2-one.

What is the SMILES notation for 8-[2-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]-7-methoxychromen-2-one?

The canonical SMILES for 8-[2-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]-7-methoxychromen-2-one is COc1ccc2ccc(=O)oc2c1C1=NN(S(=O)(=O)c2ccc(Cl)cc2)C(c2ccc(C)cc2)C1.

What is the InChIKey of 8-[2-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]-7-methoxychromen-2-one?

The InChIKey is YZGXHLJMDXHAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN2O5S/c1-16-3-5-17(6-4-16)22-15-21(28-29(22)35(31,32)20-11-9-19(27)10-12-20)25-23(33-2)13-7-18-8-14-24(30)34-26(18)25/h3-14,22H,15H2,1-2H3.

What are the key properties of 8-[2-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]-7-methoxychromen-2-one?

8-[2-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]-7-methoxychromen-2-one has a molecular weight of 508.98 g/mol, XLogP of 5.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]-7-methoxychromen-2-one is sourced from PubChem (CID 71574879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).