3-[2-(benzenesulfonyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]-2-chloro-7-ethoxyquinoline

C27H24ClN3O3S — CID 3319260

IUPAC3-[2-(benzenesulfonyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]-2-chloro-7-ethoxyquinoline
SMILESCCOc1ccc2cc(C3CC(c4ccc(C)cc4)=NN3S(=O)(=O)c3ccccc3)c(Cl)nc2c1
InChIInChI=1S/C27H24ClN3O3S/c1-3-34-21-14-13-20-15-23(27(28)29-24(20)16-21)26-17-25(19-11-9-18(2)10-12-19)30-31(26)35(32,33)22-7-5-4-6-8-22/h4-16,26H,3,17H2,1-2H3
InChIKeyXLSLNLOEAFBDMT-UHFFFAOYSA-N
MW506.03 g/mol
LogP6.14
Rot. Bonds6

About 3-[2-(benzenesulfonyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]-2-chloro-7-ethoxyquinoline

3-[2-(benzenesulfonyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]-2-chloro-7-ethoxyquinoline (PubChem CID 3319260) has the molecular formula C27H24ClN3O3S and a molecular weight of 506.03 g/mol. Its IUPAC name is 3-[2-(benzenesulfonyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]-2-chloro-7-ethoxyquinoline.

Molecular Properties

Compound Name3-[2-(benzenesulfonyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]-2-chloro-7-ethoxyquinoline
PubChem CID3319260
Molecular FormulaC27H24ClN3O3S
Molecular Weight506.03 g/mol
Exact Mass505.12
IUPAC Name3-[2-(benzenesulfonyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]-2-chloro-7-ethoxyquinoline
SMILESCCOc1ccc2cc(C3CC(c4ccc(C)cc4)=NN3S(=O)(=O)c3ccccc3)c(Cl)nc2c1
InChIInChI=1S/C27H24ClN3O3S/c1-3-34-21-14-13-20-15-23(27(28)29-24(20)16-21)26-17-25(19-11-9-18(2)10-12-19)30-31(26)35(32,33)22-7-5-4-6-8-22/h4-16,26H,3,17H2,1-2H3
InChIKeyXLSLNLOEAFBDMT-UHFFFAOYSA-N
XLogP6.14
TPSA71.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.03
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(benzenesulfonyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]-2-chloro-7-ethoxyquinoline?
The IUPAC name of 3-[2-(benzenesulfonyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]-2-chloro-7-ethoxyquinoline (CID 3319260) is 3-[2-(benzenesulfonyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]-2-chloro-7-ethoxyquinoline.
What is the SMILES notation for 3-[2-(benzenesulfonyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]-2-chloro-7-ethoxyquinoline?
The canonical SMILES for 3-[2-(benzenesulfonyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]-2-chloro-7-ethoxyquinoline is CCOc1ccc2cc(C3CC(c4ccc(C)cc4)=NN3S(=O)(=O)c3ccccc3)c(Cl)nc2c1.
What is the InChIKey of 3-[2-(benzenesulfonyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]-2-chloro-7-ethoxyquinoline?
The InChIKey is XLSLNLOEAFBDMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN3O3S/c1-3-34-21-14-13-20-15-23(27(28)29-24(20)16-21)26-17-25(19-11-9-18(2)10-12-19)30-31(26)35(32,33)22-7-5-4-6-8-22/h4-16,26H,3,17H2,1-2H3.
What are the key properties of 3-[2-(benzenesulfonyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]-2-chloro-7-ethoxyquinoline?
3-[2-(benzenesulfonyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]-2-chloro-7-ethoxyquinoline has a molecular weight of 506.03 g/mol, XLogP of 6.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(benzenesulfonyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]-2-chloro-7-ethoxyquinoline is sourced from PubChem (CID 3319260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).