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

C17H26N6OS — CID 53019599

IUPAC1-[3-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]pentan-1-one
SMILESCCCCC(=O)N1CCc2c(c(-c3nnc(SC)n3CC)nn2C)C1
InChIInChI=1S/C17H26N6OS/c1-5-7-8-14(24)22-10-9-13-12(11-22)15(20-21(13)3)16-18-19-17(25-4)23(16)6-2/h5-11H2,1-4H3
InChIKeyVOEXRMRQADLCHM-UHFFFAOYSA-N
MW362.50 g/mol
LogP2.50
Rot. Bonds6

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

1-[3-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]pentan-1-one (PubChem CID 53019599) has the molecular formula C17H26N6OS and a molecular weight of 362.50 g/mol. Its IUPAC name is 1-[3-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]pentan-1-one.

Molecular Properties

Compound Name1-[3-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]pentan-1-one
PubChem CID53019599
Molecular FormulaC17H26N6OS
Molecular Weight362.50 g/mol
Exact Mass362.19
IUPAC Name1-[3-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]pentan-1-one
SMILESCCCCC(=O)N1CCc2c(c(-c3nnc(SC)n3CC)nn2C)C1
InChIInChI=1S/C17H26N6OS/c1-5-7-8-14(24)22-10-9-13-12(11-22)15(20-21(13)3)16-18-19-17(25-4)23(16)6-2/h5-11H2,1-4H3
InChIKeyVOEXRMRQADLCHM-UHFFFAOYSA-N
XLogP2.50
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]pentan-1-one?
The IUPAC name of 1-[3-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]pentan-1-one (CID 53019599) is 1-[3-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]pentan-1-one.
What is the SMILES notation for 1-[3-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]pentan-1-one?
The canonical SMILES for 1-[3-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]pentan-1-one is CCCCC(=O)N1CCc2c(c(-c3nnc(SC)n3CC)nn2C)C1.
What is the InChIKey of 1-[3-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]pentan-1-one?
The InChIKey is VOEXRMRQADLCHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6OS/c1-5-7-8-14(24)22-10-9-13-12(11-22)15(20-21(13)3)16-18-19-17(25-4)23(16)6-2/h5-11H2,1-4H3.
What are the key properties of 1-[3-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]pentan-1-one?
1-[3-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]pentan-1-one has a molecular weight of 362.50 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]pentan-1-one is sourced from PubChem (CID 53019599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).