2-chloro-7-ethoxy-3-[5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazol-3-yl]quinoline

C28H26ClN3O4S — CID 3784312

IUPAC2-chloro-7-ethoxy-3-[5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazol-3-yl]quinoline
SMILESCCOc1ccc2cc(C3CC(c4ccc(OC)cc4)=NN3S(=O)(=O)c3ccc(C)cc3)c(Cl)nc2c1
InChIInChI=1S/C28H26ClN3O4S/c1-4-36-22-12-9-20-15-24(28(29)30-25(20)16-22)27-17-26(19-7-10-21(35-3)11-8-19)31-32(27)37(33,34)23-13-5-18(2)6-14-23/h5-16,27H,4,17H2,1-3H3
InChIKeyWWCZUQXAIBEHPH-UHFFFAOYSA-N
MW536.05 g/mol
LogP6.14
Rot. Bonds7

About 2-chloro-7-ethoxy-3-[5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazol-3-yl]quinoline

2-chloro-7-ethoxy-3-[5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazol-3-yl]quinoline (PubChem CID 3784312) has the molecular formula C28H26ClN3O4S and a molecular weight of 536.05 g/mol. Its IUPAC name is 2-chloro-7-ethoxy-3-[5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazol-3-yl]quinoline.

Molecular Properties

Compound Name2-chloro-7-ethoxy-3-[5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazol-3-yl]quinoline
PubChem CID3784312
Molecular FormulaC28H26ClN3O4S
Molecular Weight536.05 g/mol
Exact Mass535.13
IUPAC Name2-chloro-7-ethoxy-3-[5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazol-3-yl]quinoline
SMILESCCOc1ccc2cc(C3CC(c4ccc(OC)cc4)=NN3S(=O)(=O)c3ccc(C)cc3)c(Cl)nc2c1
InChIInChI=1S/C28H26ClN3O4S/c1-4-36-22-12-9-20-15-24(28(29)30-25(20)16-22)27-17-26(19-7-10-21(35-3)11-8-19)31-32(27)37(33,34)23-13-5-18(2)6-14-23/h5-16,27H,4,17H2,1-3H3
InChIKeyWWCZUQXAIBEHPH-UHFFFAOYSA-N
XLogP6.14
TPSA81.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.05
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-chloro-7-ethoxy-3-[5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazol-3-yl]quinoline?
The IUPAC name of 2-chloro-7-ethoxy-3-[5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazol-3-yl]quinoline (CID 3784312) is 2-chloro-7-ethoxy-3-[5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazol-3-yl]quinoline.
What is the SMILES notation for 2-chloro-7-ethoxy-3-[5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazol-3-yl]quinoline?
The canonical SMILES for 2-chloro-7-ethoxy-3-[5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazol-3-yl]quinoline is CCOc1ccc2cc(C3CC(c4ccc(OC)cc4)=NN3S(=O)(=O)c3ccc(C)cc3)c(Cl)nc2c1.
What is the InChIKey of 2-chloro-7-ethoxy-3-[5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazol-3-yl]quinoline?
The InChIKey is WWCZUQXAIBEHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN3O4S/c1-4-36-22-12-9-20-15-24(28(29)30-25(20)16-22)27-17-26(19-7-10-21(35-3)11-8-19)31-32(27)37(33,34)23-13-5-18(2)6-14-23/h5-16,27H,4,17H2,1-3H3.
What are the key properties of 2-chloro-7-ethoxy-3-[5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazol-3-yl]quinoline?
2-chloro-7-ethoxy-3-[5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazol-3-yl]quinoline has a molecular weight of 536.05 g/mol, XLogP of 6.14, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-ethoxy-3-[5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazol-3-yl]quinoline is sourced from PubChem (CID 3784312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).