3-methyl-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]butan-1-one

C16H24N6OS — CID 53019522

IUPAC3-methyl-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]butan-1-one
SMILESCSc1nnc(-c2nn(C)c3c2CN(C(=O)CC(C)C)CC3)n1C
InChIInChI=1S/C16H24N6OS/c1-10(2)8-13(23)22-7-6-12-11(9-22)14(19-21(12)4)15-17-18-16(24-5)20(15)3/h10H,6-9H2,1-5H3
InChIKeyFYAIINRHSUQLMB-UHFFFAOYSA-N
MW348.48 g/mol
LogP1.87
Rot. Bonds4

About 3-methyl-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]butan-1-one

3-methyl-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]butan-1-one (PubChem CID 53019522) has the molecular formula C16H24N6OS and a molecular weight of 348.48 g/mol. Its IUPAC name is 3-methyl-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]butan-1-one.

Molecular Properties

Compound Name3-methyl-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]butan-1-one
PubChem CID53019522
Molecular FormulaC16H24N6OS
Molecular Weight348.48 g/mol
Exact Mass348.17
IUPAC Name3-methyl-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]butan-1-one
SMILESCSc1nnc(-c2nn(C)c3c2CN(C(=O)CC(C)C)CC3)n1C
InChIInChI=1S/C16H24N6OS/c1-10(2)8-13(23)22-7-6-12-11(9-22)14(19-21(12)4)15-17-18-16(24-5)20(15)3/h10H,6-9H2,1-5H3
InChIKeyFYAIINRHSUQLMB-UHFFFAOYSA-N
XLogP1.87
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-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]butan-1-one?
The IUPAC name of 3-methyl-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]butan-1-one (CID 53019522) is 3-methyl-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]butan-1-one.
What is the SMILES notation for 3-methyl-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]butan-1-one?
The canonical SMILES for 3-methyl-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]butan-1-one is CSc1nnc(-c2nn(C)c3c2CN(C(=O)CC(C)C)CC3)n1C.
What is the InChIKey of 3-methyl-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]butan-1-one?
The InChIKey is FYAIINRHSUQLMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6OS/c1-10(2)8-13(23)22-7-6-12-11(9-22)14(19-21(12)4)15-17-18-16(24-5)20(15)3/h10H,6-9H2,1-5H3.
What are the key properties of 3-methyl-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]butan-1-one?
3-methyl-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]butan-1-one has a molecular weight of 348.48 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-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]butan-1-one is sourced from PubChem (CID 53019522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).