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

C26H22ClN3O3S — CID 3253898

IUPAC3-[2-(benzenesulfonyl)-5-phenyl-3,4-dihydropyrazol-3-yl]-2-chloro-7-ethoxyquinoline
SMILESCCOc1ccc2cc(C3CC(c4ccccc4)=NN3S(=O)(=O)c3ccccc3)c(Cl)nc2c1
InChIInChI=1S/C26H22ClN3O3S/c1-2-33-20-14-13-19-15-22(26(27)28-23(19)16-20)25-17-24(18-9-5-3-6-10-18)29-30(25)34(31,32)21-11-7-4-8-12-21/h3-16,25H,2,17H2,1H3
InChIKeyAFWBWRSPDRDZQD-UHFFFAOYSA-N
MW492.00 g/mol
LogP5.83
Rot. Bonds6

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

3-[2-(benzenesulfonyl)-5-phenyl-3,4-dihydropyrazol-3-yl]-2-chloro-7-ethoxyquinoline (PubChem CID 3253898) has the molecular formula C26H22ClN3O3S and a molecular weight of 492.00 g/mol. Its IUPAC name is 3-[2-(benzenesulfonyl)-5-phenyl-3,4-dihydropyrazol-3-yl]-2-chloro-7-ethoxyquinoline.

Molecular Properties

Compound Name3-[2-(benzenesulfonyl)-5-phenyl-3,4-dihydropyrazol-3-yl]-2-chloro-7-ethoxyquinoline
PubChem CID3253898
Molecular FormulaC26H22ClN3O3S
Molecular Weight492.00 g/mol
Exact Mass491.11
IUPAC Name3-[2-(benzenesulfonyl)-5-phenyl-3,4-dihydropyrazol-3-yl]-2-chloro-7-ethoxyquinoline
SMILESCCOc1ccc2cc(C3CC(c4ccccc4)=NN3S(=O)(=O)c3ccccc3)c(Cl)nc2c1
InChIInChI=1S/C26H22ClN3O3S/c1-2-33-20-14-13-19-15-22(26(27)28-23(19)16-20)25-17-24(18-9-5-3-6-10-18)29-30(25)34(31,32)21-11-7-4-8-12-21/h3-16,25H,2,17H2,1H3
InChIKeyAFWBWRSPDRDZQD-UHFFFAOYSA-N
XLogP5.83
TPSA71.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.00
LogP ≤ 55.83
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-phenyl-3,4-dihydropyrazol-3-yl]-2-chloro-7-ethoxyquinoline?
The IUPAC name of 3-[2-(benzenesulfonyl)-5-phenyl-3,4-dihydropyrazol-3-yl]-2-chloro-7-ethoxyquinoline (CID 3253898) is 3-[2-(benzenesulfonyl)-5-phenyl-3,4-dihydropyrazol-3-yl]-2-chloro-7-ethoxyquinoline.
What is the SMILES notation for 3-[2-(benzenesulfonyl)-5-phenyl-3,4-dihydropyrazol-3-yl]-2-chloro-7-ethoxyquinoline?
The canonical SMILES for 3-[2-(benzenesulfonyl)-5-phenyl-3,4-dihydropyrazol-3-yl]-2-chloro-7-ethoxyquinoline is CCOc1ccc2cc(C3CC(c4ccccc4)=NN3S(=O)(=O)c3ccccc3)c(Cl)nc2c1.
What is the InChIKey of 3-[2-(benzenesulfonyl)-5-phenyl-3,4-dihydropyrazol-3-yl]-2-chloro-7-ethoxyquinoline?
The InChIKey is AFWBWRSPDRDZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN3O3S/c1-2-33-20-14-13-19-15-22(26(27)28-23(19)16-20)25-17-24(18-9-5-3-6-10-18)29-30(25)34(31,32)21-11-7-4-8-12-21/h3-16,25H,2,17H2,1H3.
What are the key properties of 3-[2-(benzenesulfonyl)-5-phenyl-3,4-dihydropyrazol-3-yl]-2-chloro-7-ethoxyquinoline?
3-[2-(benzenesulfonyl)-5-phenyl-3,4-dihydropyrazol-3-yl]-2-chloro-7-ethoxyquinoline has a molecular weight of 492.00 g/mol, XLogP of 5.83, 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-phenyl-3,4-dihydropyrazol-3-yl]-2-chloro-7-ethoxyquinoline is sourced from PubChem (CID 3253898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).