2-methoxy-1-[1-methyl-3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

C14H20N6O2S — CID 53019529

IUPAC2-methoxy-1-[1-methyl-3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCOCC(=O)N1CCc2c(c(-c3nnc(SC)n3C)nn2C)C1
InChIInChI=1S/C14H20N6O2S/c1-18-13(15-16-14(18)23-4)12-9-7-20(11(21)8-22-3)6-5-10(9)19(2)17-12/h5-8H2,1-4H3
InChIKeyPKLJREPYPHPBEN-UHFFFAOYSA-N
MW336.42 g/mol
LogP0.47
Rot. Bonds4

About 2-methoxy-1-[1-methyl-3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

2-methoxy-1-[1-methyl-3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 53019529) has the molecular formula C14H20N6O2S and a molecular weight of 336.42 g/mol. Its IUPAC name is 2-methoxy-1-[1-methyl-3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name2-methoxy-1-[1-methyl-3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
PubChem CID53019529
Molecular FormulaC14H20N6O2S
Molecular Weight336.42 g/mol
Exact Mass336.14
IUPAC Name2-methoxy-1-[1-methyl-3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCOCC(=O)N1CCc2c(c(-c3nnc(SC)n3C)nn2C)C1
InChIInChI=1S/C14H20N6O2S/c1-18-13(15-16-14(18)23-4)12-9-7-20(11(21)8-22-3)6-5-10(9)19(2)17-12/h5-8H2,1-4H3
InChIKeyPKLJREPYPHPBEN-UHFFFAOYSA-N
XLogP0.47
TPSA78.07 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-methoxy-1-[1-methyl-3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[1-methyl-3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The IUPAC name of 2-methoxy-1-[1-methyl-3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 53019529) is 2-methoxy-1-[1-methyl-3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 2-methoxy-1-[1-methyl-3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The canonical SMILES for 2-methoxy-1-[1-methyl-3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is COCC(=O)N1CCc2c(c(-c3nnc(SC)n3C)nn2C)C1.
What is the InChIKey of 2-methoxy-1-[1-methyl-3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The InChIKey is PKLJREPYPHPBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6O2S/c1-18-13(15-16-14(18)23-4)12-9-7-20(11(21)8-22-3)6-5-10(9)19(2)17-12/h5-8H2,1-4H3.
What are the key properties of 2-methoxy-1-[1-methyl-3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
2-methoxy-1-[1-methyl-3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 336.42 g/mol, XLogP of 0.47, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-[1-methyl-3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 53019529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).