3-(3-chlorophenyl)-5-(3,4-dimethoxyphenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine

C20H20ClN3O4S — CID 108780222

IUPAC3-(3-chlorophenyl)-5-(3,4-dimethoxyphenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
SMILESCOc1ccc(S(=O)(=O)N2CCc3[nH]nc(-c4cccc(Cl)c4)c3C2)cc1OC
InChIInChI=1S/C20H20ClN3O4S/c1-27-18-7-6-15(11-19(18)28-2)29(25,26)24-9-8-17-16(12-24)20(23-22-17)13-4-3-5-14(21)10-13/h3-7,10-11H,8-9,12H2,1-2H3,(H,22,23)
InChIKeyMZLBWPDGSUVWDS-UHFFFAOYSA-N
MW433.92 g/mol
LogP3.49
Rot. Bonds5

About 3-(3-chlorophenyl)-5-(3,4-dimethoxyphenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine

3-(3-chlorophenyl)-5-(3,4-dimethoxyphenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine (PubChem CID 108780222) has the molecular formula C20H20ClN3O4S and a molecular weight of 433.92 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-5-(3,4-dimethoxyphenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine.

Molecular Properties

Compound Name3-(3-chlorophenyl)-5-(3,4-dimethoxyphenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
PubChem CID108780222
Molecular FormulaC20H20ClN3O4S
Molecular Weight433.92 g/mol
Exact Mass433.09
IUPAC Name3-(3-chlorophenyl)-5-(3,4-dimethoxyphenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
SMILESCOc1ccc(S(=O)(=O)N2CCc3[nH]nc(-c4cccc(Cl)c4)c3C2)cc1OC
InChIInChI=1S/C20H20ClN3O4S/c1-27-18-7-6-15(11-19(18)28-2)29(25,26)24-9-8-17-16(12-24)20(23-22-17)13-4-3-5-14(21)10-13/h3-7,10-11H,8-9,12H2,1-2H3,(H,22,23)
InChIKeyMZLBWPDGSUVWDS-UHFFFAOYSA-N
XLogP3.49
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.92
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-5-(3,4-dimethoxyphenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine?
The IUPAC name of 3-(3-chlorophenyl)-5-(3,4-dimethoxyphenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine (CID 108780222) is 3-(3-chlorophenyl)-5-(3,4-dimethoxyphenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine.
What is the SMILES notation for 3-(3-chlorophenyl)-5-(3,4-dimethoxyphenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine?
The canonical SMILES for 3-(3-chlorophenyl)-5-(3,4-dimethoxyphenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine is COc1ccc(S(=O)(=O)N2CCc3[nH]nc(-c4cccc(Cl)c4)c3C2)cc1OC.
What is the InChIKey of 3-(3-chlorophenyl)-5-(3,4-dimethoxyphenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine?
The InChIKey is MZLBWPDGSUVWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O4S/c1-27-18-7-6-15(11-19(18)28-2)29(25,26)24-9-8-17-16(12-24)20(23-22-17)13-4-3-5-14(21)10-13/h3-7,10-11H,8-9,12H2,1-2H3,(H,22,23).
What are the key properties of 3-(3-chlorophenyl)-5-(3,4-dimethoxyphenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine?
3-(3-chlorophenyl)-5-(3,4-dimethoxyphenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine has a molecular weight of 433.92 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-5-(3,4-dimethoxyphenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine is sourced from PubChem (CID 108780222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).