3-(4-ethyl-5-ethylsulfanyl-1,2,4-triazol-3-yl)-5-(4-fluoro-3-methylphenyl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine

C20H25FN6O2S2 — CID 50834821

IUPAC3-(4-ethyl-5-ethylsulfanyl-1,2,4-triazol-3-yl)-5-(4-fluoro-3-methylphenyl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
SMILESCCSc1nnc(-c2nn(C)c3c2CN(S(=O)(=O)c2ccc(F)c(C)c2)CC3)n1CC
InChIInChI=1S/C20H25FN6O2S2/c1-5-27-19(22-23-20(27)30-6-2)18-15-12-26(10-9-17(15)25(4)24-18)31(28,29)14-7-8-16(21)13(3)11-14/h7-8,11H,5-6,9-10,12H2,1-4H3
InChIKeyJUHPRLNMHJGKAI-UHFFFAOYSA-N
MW464.59 g/mol
LogP3.01
Rot. Bonds6

About 3-(4-ethyl-5-ethylsulfanyl-1,2,4-triazol-3-yl)-5-(4-fluoro-3-methylphenyl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine

3-(4-ethyl-5-ethylsulfanyl-1,2,4-triazol-3-yl)-5-(4-fluoro-3-methylphenyl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine (PubChem CID 50834821) has the molecular formula C20H25FN6O2S2 and a molecular weight of 464.59 g/mol. Its IUPAC name is 3-(4-ethyl-5-ethylsulfanyl-1,2,4-triazol-3-yl)-5-(4-fluoro-3-methylphenyl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine.

Molecular Properties

Compound Name3-(4-ethyl-5-ethylsulfanyl-1,2,4-triazol-3-yl)-5-(4-fluoro-3-methylphenyl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
PubChem CID50834821
Molecular FormulaC20H25FN6O2S2
Molecular Weight464.59 g/mol
Exact Mass464.15
IUPAC Name3-(4-ethyl-5-ethylsulfanyl-1,2,4-triazol-3-yl)-5-(4-fluoro-3-methylphenyl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
SMILESCCSc1nnc(-c2nn(C)c3c2CN(S(=O)(=O)c2ccc(F)c(C)c2)CC3)n1CC
InChIInChI=1S/C20H25FN6O2S2/c1-5-27-19(22-23-20(27)30-6-2)18-15-12-26(10-9-17(15)25(4)24-18)31(28,29)14-7-8-16(21)13(3)11-14/h7-8,11H,5-6,9-10,12H2,1-4H3
InChIKeyJUHPRLNMHJGKAI-UHFFFAOYSA-N
XLogP3.01
TPSA85.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-(4-ethyl-5-ethylsulfanyl-1,2,4-triazol-3-yl)-5-(4-fluoro-3-methylphenyl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethyl-5-ethylsulfanyl-1,2,4-triazol-3-yl)-5-(4-fluoro-3-methylphenyl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine?
The IUPAC name of 3-(4-ethyl-5-ethylsulfanyl-1,2,4-triazol-3-yl)-5-(4-fluoro-3-methylphenyl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine (CID 50834821) is 3-(4-ethyl-5-ethylsulfanyl-1,2,4-triazol-3-yl)-5-(4-fluoro-3-methylphenyl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine.
What is the SMILES notation for 3-(4-ethyl-5-ethylsulfanyl-1,2,4-triazol-3-yl)-5-(4-fluoro-3-methylphenyl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine?
The canonical SMILES for 3-(4-ethyl-5-ethylsulfanyl-1,2,4-triazol-3-yl)-5-(4-fluoro-3-methylphenyl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine is CCSc1nnc(-c2nn(C)c3c2CN(S(=O)(=O)c2ccc(F)c(C)c2)CC3)n1CC.
What is the InChIKey of 3-(4-ethyl-5-ethylsulfanyl-1,2,4-triazol-3-yl)-5-(4-fluoro-3-methylphenyl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine?
The InChIKey is JUHPRLNMHJGKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN6O2S2/c1-5-27-19(22-23-20(27)30-6-2)18-15-12-26(10-9-17(15)25(4)24-18)31(28,29)14-7-8-16(21)13(3)11-14/h7-8,11H,5-6,9-10,12H2,1-4H3.
What are the key properties of 3-(4-ethyl-5-ethylsulfanyl-1,2,4-triazol-3-yl)-5-(4-fluoro-3-methylphenyl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine?
3-(4-ethyl-5-ethylsulfanyl-1,2,4-triazol-3-yl)-5-(4-fluoro-3-methylphenyl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine has a molecular weight of 464.59 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethyl-5-ethylsulfanyl-1,2,4-triazol-3-yl)-5-(4-fluoro-3-methylphenyl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine is sourced from PubChem (CID 50834821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).