3-(5,6-dimethyl-1H-benzimidazol-2-yl)-6-(3-methoxyphenyl)sulfonyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine

C22H23N5O3S — CID 135601442

IUPAC3-(5,6-dimethyl-1H-benzimidazol-2-yl)-6-(3-methoxyphenyl)sulfonyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine
SMILESCOc1cccc(S(=O)(=O)N2CCc3c(-c4nc5cc(C)c(C)cc5[nH]4)n[nH]c3C2)c1
InChIInChI=1S/C22H23N5O3S/c1-13-9-18-19(10-14(13)2)24-22(23-18)21-17-7-8-27(12-20(17)25-26-21)31(28,29)16-6-4-5-15(11-16)30-3/h4-6,9-11H,7-8,12H2,1-3H3,(H,23,24)(H,25,26)
InChIKeyNZXJYVUYEPZBCD-UHFFFAOYSA-N
MW437.53 g/mol
LogP3.33
Rot. Bonds4

About 3-(5,6-dimethyl-1H-benzimidazol-2-yl)-6-(3-methoxyphenyl)sulfonyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine

3-(5,6-dimethyl-1H-benzimidazol-2-yl)-6-(3-methoxyphenyl)sulfonyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine (PubChem CID 135601442) has the molecular formula C22H23N5O3S and a molecular weight of 437.53 g/mol. Its IUPAC name is 3-(5,6-dimethyl-1H-benzimidazol-2-yl)-6-(3-methoxyphenyl)sulfonyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine.

Molecular Properties

Compound Name3-(5,6-dimethyl-1H-benzimidazol-2-yl)-6-(3-methoxyphenyl)sulfonyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine
PubChem CID135601442
Molecular FormulaC22H23N5O3S
Molecular Weight437.53 g/mol
Exact Mass437.15
IUPAC Name3-(5,6-dimethyl-1H-benzimidazol-2-yl)-6-(3-methoxyphenyl)sulfonyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine
SMILESCOc1cccc(S(=O)(=O)N2CCc3c(-c4nc5cc(C)c(C)cc5[nH]4)n[nH]c3C2)c1
InChIInChI=1S/C22H23N5O3S/c1-13-9-18-19(10-14(13)2)24-22(23-18)21-17-7-8-27(12-20(17)25-26-21)31(28,29)16-6-4-5-15(11-16)30-3/h4-6,9-11H,7-8,12H2,1-3H3,(H,23,24)(H,25,26)
InChIKeyNZXJYVUYEPZBCD-UHFFFAOYSA-N
XLogP3.33
TPSA103.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.53
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

7-(3-methoxyphenyl)sulfonyl-3,6,8,9-tetrahydropyrazolo[3,4-c][2,7]naphthyridine
CID 59490871
N-(2-chlorophenyl)-3-(5,6-dimethyl-1H-benzimidazol-2-yl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxamide
CID 135814964
3-(5,6-dimethyl-1H-benzimidazol-2-yl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylic acid;2-phenylethanamine
CID 172857001
4-cyclopropylidene-1-(3-methoxyphenyl)sulfonylpiperidine
CID 121187194
2-cyclopropyl-4-(4-methoxyphenyl)-6-(3-methoxyphenyl)sulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 134788928
7-(3-methoxyphenyl)sulfonyl-2-methyl-8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridine
CID 24732775
ethane;1-(3-methoxyphenyl)sulfonylpiperidin-4-one
CID 143985284
11-(3-methoxyphenyl)sulfonyl-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene
CID 90628428
6-(3-methoxyphenyl)sulfonyl-2-phenyl-4-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 4647615
3-(3-chlorophenyl)-5-(3,4-dimethoxyphenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 108780222
2-(2,5-dimethoxyphenyl)-5,6-dimethyl-1H-benzimidazole
CID 62337492
6-(3-methoxyphenyl)sulfonyl-4-piperidin-1-yl-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 5260855

Frequently Asked Questions

What is the IUPAC name of 3-(5,6-dimethyl-1H-benzimidazol-2-yl)-6-(3-methoxyphenyl)sulfonyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine?
The IUPAC name of 3-(5,6-dimethyl-1H-benzimidazol-2-yl)-6-(3-methoxyphenyl)sulfonyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine (CID 135601442) is 3-(5,6-dimethyl-1H-benzimidazol-2-yl)-6-(3-methoxyphenyl)sulfonyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine.
What is the SMILES notation for 3-(5,6-dimethyl-1H-benzimidazol-2-yl)-6-(3-methoxyphenyl)sulfonyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine?
The canonical SMILES for 3-(5,6-dimethyl-1H-benzimidazol-2-yl)-6-(3-methoxyphenyl)sulfonyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine is COc1cccc(S(=O)(=O)N2CCc3c(-c4nc5cc(C)c(C)cc5[nH]4)n[nH]c3C2)c1.
What is the InChIKey of 3-(5,6-dimethyl-1H-benzimidazol-2-yl)-6-(3-methoxyphenyl)sulfonyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine?
The InChIKey is NZXJYVUYEPZBCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3S/c1-13-9-18-19(10-14(13)2)24-22(23-18)21-17-7-8-27(12-20(17)25-26-21)31(28,29)16-6-4-5-15(11-16)30-3/h4-6,9-11H,7-8,12H2,1-3H3,(H,23,24)(H,25,26).
What are the key properties of 3-(5,6-dimethyl-1H-benzimidazol-2-yl)-6-(3-methoxyphenyl)sulfonyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine?
3-(5,6-dimethyl-1H-benzimidazol-2-yl)-6-(3-methoxyphenyl)sulfonyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine has a molecular weight of 437.53 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,6-dimethyl-1H-benzimidazol-2-yl)-6-(3-methoxyphenyl)sulfonyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine is sourced from PubChem (CID 135601442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).