3-cyclobutyl-5-(2,5-dimethylthiophen-3-yl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine

C16H21N3O2S2 — CID 31193532

IUPAC3-cyclobutyl-5-(2,5-dimethylthiophen-3-yl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
SMILESCc1cc(S(=O)(=O)N2CCc3[nH]nc(C4CCC4)c3C2)c(C)s1
InChIInChI=1S/C16H21N3O2S2/c1-10-8-15(11(2)22-10)23(20,21)19-7-6-14-13(9-19)16(18-17-14)12-4-3-5-12/h8,12H,3-7,9H2,1-2H3,(H,17,18)
InChIKeyBQPIWDZFLKPXCG-UHFFFAOYSA-N
MW351.50 g/mol
LogP3.10
Rot. Bonds3

About 3-cyclobutyl-5-(2,5-dimethylthiophen-3-yl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine

3-cyclobutyl-5-(2,5-dimethylthiophen-3-yl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine (PubChem CID 31193532) has the molecular formula C16H21N3O2S2 and a molecular weight of 351.50 g/mol. Its IUPAC name is 3-cyclobutyl-5-(2,5-dimethylthiophen-3-yl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine.

Molecular Properties

Compound Name3-cyclobutyl-5-(2,5-dimethylthiophen-3-yl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
PubChem CID31193532
Molecular FormulaC16H21N3O2S2
Molecular Weight351.50 g/mol
Exact Mass351.11
IUPAC Name3-cyclobutyl-5-(2,5-dimethylthiophen-3-yl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
SMILESCc1cc(S(=O)(=O)N2CCc3[nH]nc(C4CCC4)c3C2)c(C)s1
InChIInChI=1S/C16H21N3O2S2/c1-10-8-15(11(2)22-10)23(20,21)19-7-6-14-13(9-19)16(18-17-14)12-4-3-5-12/h8,12H,3-7,9H2,1-2H3,(H,17,18)
InChIKeyBQPIWDZFLKPXCG-UHFFFAOYSA-N
XLogP3.10
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.50
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-5-(2,5-dimethylthiophen-3-yl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine?
The IUPAC name of 3-cyclobutyl-5-(2,5-dimethylthiophen-3-yl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine (CID 31193532) is 3-cyclobutyl-5-(2,5-dimethylthiophen-3-yl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine.
What is the SMILES notation for 3-cyclobutyl-5-(2,5-dimethylthiophen-3-yl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine?
The canonical SMILES for 3-cyclobutyl-5-(2,5-dimethylthiophen-3-yl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine is Cc1cc(S(=O)(=O)N2CCc3[nH]nc(C4CCC4)c3C2)c(C)s1.
What is the InChIKey of 3-cyclobutyl-5-(2,5-dimethylthiophen-3-yl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine?
The InChIKey is BQPIWDZFLKPXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S2/c1-10-8-15(11(2)22-10)23(20,21)19-7-6-14-13(9-19)16(18-17-14)12-4-3-5-12/h8,12H,3-7,9H2,1-2H3,(H,17,18).
What are the key properties of 3-cyclobutyl-5-(2,5-dimethylthiophen-3-yl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine?
3-cyclobutyl-5-(2,5-dimethylthiophen-3-yl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine has a molecular weight of 351.50 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-5-(2,5-dimethylthiophen-3-yl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine is sourced from PubChem (CID 31193532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).