2-chloro-6-ethoxy-3-[5-(2-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]quinoline

C22H22ClN3O4S — CID 4600879

IUPAC2-chloro-6-ethoxy-3-[5-(2-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]quinoline
SMILESCCOc1ccc2nc(Cl)c(C3CC(c4ccccc4OC)=NN3S(C)(=O)=O)cc2c1
InChIInChI=1S/C22H22ClN3O4S/c1-4-30-15-9-10-18-14(11-15)12-17(22(23)24-18)20-13-19(25-26(20)31(3,27)28)16-7-5-6-8-21(16)29-2/h5-12,20H,4,13H2,1-3H3
InChIKeyVCOFWXXVEXHMJC-UHFFFAOYSA-N
MW459.96 g/mol
LogP4.41
Rot. Bonds6

About 2-chloro-6-ethoxy-3-[5-(2-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]quinoline

2-chloro-6-ethoxy-3-[5-(2-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]quinoline (PubChem CID 4600879) has the molecular formula C22H22ClN3O4S and a molecular weight of 459.96 g/mol. Its IUPAC name is 2-chloro-6-ethoxy-3-[5-(2-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]quinoline.

Molecular Properties

Compound Name2-chloro-6-ethoxy-3-[5-(2-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]quinoline
PubChem CID4600879
Molecular FormulaC22H22ClN3O4S
Molecular Weight459.96 g/mol
Exact Mass459.10
IUPAC Name2-chloro-6-ethoxy-3-[5-(2-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]quinoline
SMILESCCOc1ccc2nc(Cl)c(C3CC(c4ccccc4OC)=NN3S(C)(=O)=O)cc2c1
InChIInChI=1S/C22H22ClN3O4S/c1-4-30-15-9-10-18-14(11-15)12-17(22(23)24-18)20-13-19(25-26(20)31(3,27)28)16-7-5-6-8-21(16)29-2/h5-12,20H,4,13H2,1-3H3
InChIKeyVCOFWXXVEXHMJC-UHFFFAOYSA-N
XLogP4.41
TPSA81.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.96
LogP ≤ 54.41
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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Related Compounds

2-chloro-6-ethoxy-3-[(3R)-5-(3-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]quinoline
CID 41094763
3-(2,4-dimethoxyphenyl)-5-(2-ethoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazole
CID 86819958
2-chloro-6,7-dimethoxy-3-[(3S)-5-(4-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]quinoline
CID 992000
2-chloro-3-[5-(4-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-6-methylquinoline
CID 23800421
(3R)-5-(2,4-dimethoxyphenyl)-3-(2-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazole
CID 97309764
2-chloro-6-methyl-3-[(3R)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]quinoline
CID 7232636
[(3R)-3-(2-chloro-6-methoxyquinolin-3-yl)-5-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 97063903
2-chloro-8-methoxy-3-[(3R)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]quinoline
CID 99796423
2-chloro-7-methoxy-3-(2-methylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl)quinoline
CID 3721495
1-[(3R)-3-(2-chloro-6-ethoxyquinolin-3-yl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 41094758
(3R)-3-(2-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazole
CID 1386618
(3S)-3-(furan-2-yl)-5-(2-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazole
CID 846208

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-ethoxy-3-[5-(2-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]quinoline?
The IUPAC name of 2-chloro-6-ethoxy-3-[5-(2-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]quinoline (CID 4600879) is 2-chloro-6-ethoxy-3-[5-(2-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]quinoline.
What is the SMILES notation for 2-chloro-6-ethoxy-3-[5-(2-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]quinoline?
The canonical SMILES for 2-chloro-6-ethoxy-3-[5-(2-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]quinoline is CCOc1ccc2nc(Cl)c(C3CC(c4ccccc4OC)=NN3S(C)(=O)=O)cc2c1.
What is the InChIKey of 2-chloro-6-ethoxy-3-[5-(2-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]quinoline?
The InChIKey is VCOFWXXVEXHMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O4S/c1-4-30-15-9-10-18-14(11-15)12-17(22(23)24-18)20-13-19(25-26(20)31(3,27)28)16-7-5-6-8-21(16)29-2/h5-12,20H,4,13H2,1-3H3.
What are the key properties of 2-chloro-6-ethoxy-3-[5-(2-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]quinoline?
2-chloro-6-ethoxy-3-[5-(2-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]quinoline has a molecular weight of 459.96 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-ethoxy-3-[5-(2-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]quinoline is sourced from PubChem (CID 4600879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).