methyl 2-[(4-methoxy-3-methyl-4-oxobutan-2-yl)sulfanylmethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate

C16H24N2O4S — CID 167991746

IUPACmethyl 2-[(4-methoxy-3-methyl-4-oxobutan-2-yl)sulfanylmethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate
SMILESCOC(=O)c1c(CSC(C)C(C)C(=O)OC)nn2c1CCCC2
InChIInChI=1S/C16H24N2O4S/c1-10(15(19)21-3)11(2)23-9-12-14(16(20)22-4)13-7-5-6-8-18(13)17-12/h10-11H,5-9H2,1-4H3
InChIKeyMALIYMHVXMEZIR-UHFFFAOYSA-N
MW340.45 g/mol
LogP2.44
Rot. Bonds6

About methyl 2-[(4-methoxy-3-methyl-4-oxobutan-2-yl)sulfanylmethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate

methyl 2-[(4-methoxy-3-methyl-4-oxobutan-2-yl)sulfanylmethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate (PubChem CID 167991746) has the molecular formula C16H24N2O4S and a molecular weight of 340.45 g/mol. Its IUPAC name is methyl 2-[(4-methoxy-3-methyl-4-oxobutan-2-yl)sulfanylmethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-methoxy-3-methyl-4-oxobutan-2-yl)sulfanylmethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate
PubChem CID167991746
Molecular FormulaC16H24N2O4S
Molecular Weight340.45 g/mol
Exact Mass340.15
IUPAC Namemethyl 2-[(4-methoxy-3-methyl-4-oxobutan-2-yl)sulfanylmethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate
SMILESCOC(=O)c1c(CSC(C)C(C)C(=O)OC)nn2c1CCCC2
InChIInChI=1S/C16H24N2O4S/c1-10(15(19)21-3)11(2)23-9-12-14(16(20)22-4)13-7-5-6-8-18(13)17-12/h10-11H,5-9H2,1-4H3
InChIKeyMALIYMHVXMEZIR-UHFFFAOYSA-N
XLogP2.44
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-methoxy-3-methyl-4-oxobutan-2-yl)sulfanylmethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate?
The IUPAC name of methyl 2-[(4-methoxy-3-methyl-4-oxobutan-2-yl)sulfanylmethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate (CID 167991746) is methyl 2-[(4-methoxy-3-methyl-4-oxobutan-2-yl)sulfanylmethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[(4-methoxy-3-methyl-4-oxobutan-2-yl)sulfanylmethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[(4-methoxy-3-methyl-4-oxobutan-2-yl)sulfanylmethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate is COC(=O)c1c(CSC(C)C(C)C(=O)OC)nn2c1CCCC2.
What is the InChIKey of methyl 2-[(4-methoxy-3-methyl-4-oxobutan-2-yl)sulfanylmethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate?
The InChIKey is MALIYMHVXMEZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4S/c1-10(15(19)21-3)11(2)23-9-12-14(16(20)22-4)13-7-5-6-8-18(13)17-12/h10-11H,5-9H2,1-4H3.
What are the key properties of methyl 2-[(4-methoxy-3-methyl-4-oxobutan-2-yl)sulfanylmethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate?
methyl 2-[(4-methoxy-3-methyl-4-oxobutan-2-yl)sulfanylmethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate has a molecular weight of 340.45 g/mol, XLogP of 2.44, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-methoxy-3-methyl-4-oxobutan-2-yl)sulfanylmethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate is sourced from PubChem (CID 167991746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).