2-chloro-7-methoxy-3-(2-methylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl)quinoline

C18H16ClN3O3S2 — CID 3721495

IUPAC2-chloro-7-methoxy-3-(2-methylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl)quinoline
SMILESCOc1ccc2cc(C3CC(c4cccs4)=NN3S(C)(=O)=O)c(Cl)nc2c1
InChIInChI=1S/C18H16ClN3O3S2/c1-25-12-6-5-11-8-13(18(19)20-14(11)9-12)16-10-15(17-4-3-7-26-17)21-22(16)27(2,23)24/h3-9,16H,10H2,1-2H3
InChIKeyVYSSKWMFBOAZMB-UHFFFAOYSA-N
MW421.93 g/mol
LogP4.07
Rot. Bonds4

About 2-chloro-7-methoxy-3-(2-methylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl)quinoline

2-chloro-7-methoxy-3-(2-methylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl)quinoline (PubChem CID 3721495) has the molecular formula C18H16ClN3O3S2 and a molecular weight of 421.93 g/mol. Its IUPAC name is 2-chloro-7-methoxy-3-(2-methylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl)quinoline.

Molecular Properties

Compound Name2-chloro-7-methoxy-3-(2-methylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl)quinoline
PubChem CID3721495
Molecular FormulaC18H16ClN3O3S2
Molecular Weight421.93 g/mol
Exact Mass421.03
IUPAC Name2-chloro-7-methoxy-3-(2-methylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl)quinoline
SMILESCOc1ccc2cc(C3CC(c4cccs4)=NN3S(C)(=O)=O)c(Cl)nc2c1
InChIInChI=1S/C18H16ClN3O3S2/c1-25-12-6-5-11-8-13(18(19)20-14(11)9-12)16-10-15(17-4-3-7-26-17)21-22(16)27(2,23)24/h3-9,16H,10H2,1-2H3
InChIKeyVYSSKWMFBOAZMB-UHFFFAOYSA-N
XLogP4.07
TPSA71.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.93
LogP ≤ 54.07
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

3-(2,4-dimethoxyphenyl)-2-methylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazole
CID 71906206
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
3-(2-chloro-4-fluorophenyl)-2-methylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazole
CID 102564153
(3R)-3-(2-chloro-4-fluorophenyl)-2-methylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazole
CID 99803096
2-chloro-6-ethoxy-3-[(3R)-5-(3-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]quinoline
CID 41094763
2-chloro-3-[(3R)-5-(furan-2-yl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-7-methylquinoline
CID 992005
2-chloro-6-ethoxy-3-[5-(2-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]quinoline
CID 4600879
3-(2,5-dimethoxyphenyl)-5-(4-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazole
CID 4309682
4-[(3R)-5-(3-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-1-phenyl-3-thiophen-2-ylpyrazole
CID 41062849
(3R)-3-(4-fluorophenyl)-2-methylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazole
CID 949055
[(3R)-3-(2-chloro-7-methoxyquinolin-3-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 40909960

Frequently Asked Questions

What is the IUPAC name of 2-chloro-7-methoxy-3-(2-methylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl)quinoline?
The IUPAC name of 2-chloro-7-methoxy-3-(2-methylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl)quinoline (CID 3721495) is 2-chloro-7-methoxy-3-(2-methylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl)quinoline.
What is the SMILES notation for 2-chloro-7-methoxy-3-(2-methylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl)quinoline?
The canonical SMILES for 2-chloro-7-methoxy-3-(2-methylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl)quinoline is COc1ccc2cc(C3CC(c4cccs4)=NN3S(C)(=O)=O)c(Cl)nc2c1.
What is the InChIKey of 2-chloro-7-methoxy-3-(2-methylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl)quinoline?
The InChIKey is VYSSKWMFBOAZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O3S2/c1-25-12-6-5-11-8-13(18(19)20-14(11)9-12)16-10-15(17-4-3-7-26-17)21-22(16)27(2,23)24/h3-9,16H,10H2,1-2H3.
What are the key properties of 2-chloro-7-methoxy-3-(2-methylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl)quinoline?
2-chloro-7-methoxy-3-(2-methylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl)quinoline has a molecular weight of 421.93 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-methoxy-3-(2-methylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl)quinoline is sourced from PubChem (CID 3721495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).