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

C22H22ClN3O4S — CID 41094763

IUPAC2-chloro-6-ethoxy-3-[(3R)-5-(3-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]quinoline
SMILESCCOc1ccc2nc(Cl)c([C@H]3CC(c4cccc(OC)c4)=NN3S(C)(=O)=O)cc2c1
InChIInChI=1S/C22H22ClN3O4S/c1-4-30-17-8-9-19-15(11-17)12-18(22(23)24-19)21-13-20(25-26(21)31(3,27)28)14-6-5-7-16(10-14)29-2/h5-12,21H,4,13H2,1-3H3/t21-/m1/s1
InChIKeyZQNAYSIWINSUSB-OAQYLSRUSA-N
MW459.96 g/mol
LogP4.41
Rot. Bonds6

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

2-chloro-6-ethoxy-3-[(3R)-5-(3-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]quinoline (PubChem CID 41094763) has the molecular formula C22H22ClN3O4S and a molecular weight of 459.96 g/mol. Its IUPAC name is 2-chloro-6-ethoxy-3-[(3R)-5-(3-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]quinoline.

Molecular Properties

Compound Name2-chloro-6-ethoxy-3-[(3R)-5-(3-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]quinoline
PubChem CID41094763
Molecular FormulaC22H22ClN3O4S
Molecular Weight459.96 g/mol
Exact Mass459.10
IUPAC Name2-chloro-6-ethoxy-3-[(3R)-5-(3-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]quinoline
SMILESCCOc1ccc2nc(Cl)c([C@H]3CC(c4cccc(OC)c4)=NN3S(C)(=O)=O)cc2c1
InChIInChI=1S/C22H22ClN3O4S/c1-4-30-17-8-9-19-15(11-17)12-18(22(23)24-19)21-13-20(25-26(21)31(3,27)28)14-6-5-7-16(10-14)29-2/h5-12,21H,4,13H2,1-3H3/t21-/m1/s1
InChIKeyZQNAYSIWINSUSB-OAQYLSRUSA-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-[5-(2-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]quinoline
CID 4600879
1-[(3R)-3-(2-chloro-6-ethoxyquinolin-3-yl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 41094758
2-chloro-3-[5-(4-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-6-methylquinoline
CID 23800421
2-chloro-6,7-dimethoxy-3-[(3S)-5-(4-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]quinoline
CID 992000
5-(3,5-dimethoxyphenyl)-3-(3-ethoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazole
CID 86820197
2-chloro-6-methyl-3-[(3R)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]quinoline
CID 7232636
3,5-bis(3-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazole
CID 122155650
3-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazole
CID 71844513
(3R)-3-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazole
CID 97063965
2-chloro-7-methoxy-3-(2-methylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl)quinoline
CID 3721495
(3S)-3-(3,5-dimethoxyphenyl)-5-(4-ethoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazole
CID 100654529
3-(3-methoxyphenyl)-4-[5-(4-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole
CID 16805041

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-ethoxy-3-[(3R)-5-(3-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]quinoline?
The IUPAC name of 2-chloro-6-ethoxy-3-[(3R)-5-(3-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]quinoline (CID 41094763) is 2-chloro-6-ethoxy-3-[(3R)-5-(3-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]quinoline.
What is the SMILES notation for 2-chloro-6-ethoxy-3-[(3R)-5-(3-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]quinoline?
The canonical SMILES for 2-chloro-6-ethoxy-3-[(3R)-5-(3-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]quinoline is CCOc1ccc2nc(Cl)c([C@H]3CC(c4cccc(OC)c4)=NN3S(C)(=O)=O)cc2c1.
What is the InChIKey of 2-chloro-6-ethoxy-3-[(3R)-5-(3-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]quinoline?
The InChIKey is ZQNAYSIWINSUSB-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H22ClN3O4S/c1-4-30-17-8-9-19-15(11-17)12-18(22(23)24-19)21-13-20(25-26(21)31(3,27)28)14-6-5-7-16(10-14)29-2/h5-12,21H,4,13H2,1-3H3/t21-/m1/s1.
What are the key properties of 2-chloro-6-ethoxy-3-[(3R)-5-(3-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]quinoline?
2-chloro-6-ethoxy-3-[(3R)-5-(3-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-[(3R)-5-(3-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]quinoline is sourced from PubChem (CID 41094763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).