methyl 4-(1,4-dithiane-2-carbonyl)-1,5,6,7-tetrahydropyrazolo[4,5-b]pyridine-6-carboxylate

C13H17N3O3S2 — CID 146077355

IUPACmethyl 4-(1,4-dithiane-2-carbonyl)-1,5,6,7-tetrahydropyrazolo[4,5-b]pyridine-6-carboxylate
SMILESCOC(=O)C1Cc2[nH]ncc2N(C(=O)C2CSCCS2)C1
InChIInChI=1S/C13H17N3O3S2/c1-19-13(18)8-4-9-10(5-14-15-9)16(6-8)12(17)11-7-20-2-3-21-11/h5,8,11H,2-4,6-7H2,1H3,(H,14,15)
InChIKeyDIMHPRVZSJHWOI-UHFFFAOYSA-N
MW327.43 g/mol
LogP0.94
Rot. Bonds2

About methyl 4-(1,4-dithiane-2-carbonyl)-1,5,6,7-tetrahydropyrazolo[4,5-b]pyridine-6-carboxylate

methyl 4-(1,4-dithiane-2-carbonyl)-1,5,6,7-tetrahydropyrazolo[4,5-b]pyridine-6-carboxylate (PubChem CID 146077355) has the molecular formula C13H17N3O3S2 and a molecular weight of 327.43 g/mol. Its IUPAC name is methyl 4-(1,4-dithiane-2-carbonyl)-1,5,6,7-tetrahydropyrazolo[4,5-b]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-(1,4-dithiane-2-carbonyl)-1,5,6,7-tetrahydropyrazolo[4,5-b]pyridine-6-carboxylate
PubChem CID146077355
Molecular FormulaC13H17N3O3S2
Molecular Weight327.43 g/mol
Exact Mass327.07
IUPAC Namemethyl 4-(1,4-dithiane-2-carbonyl)-1,5,6,7-tetrahydropyrazolo[4,5-b]pyridine-6-carboxylate
SMILESCOC(=O)C1Cc2[nH]ncc2N(C(=O)C2CSCCS2)C1
InChIInChI=1S/C13H17N3O3S2/c1-19-13(18)8-4-9-10(5-14-15-9)16(6-8)12(17)11-7-20-2-3-21-11/h5,8,11H,2-4,6-7H2,1H3,(H,14,15)
InChIKeyDIMHPRVZSJHWOI-UHFFFAOYSA-N
XLogP0.94
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-(1,4-dithiane-2-carbonyl)-1,5,6,7-tetrahydropyrazolo[4,5-b]pyridine-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(1,4-dithiane-2-carbonyl)-1,5,6,7-tetrahydropyrazolo[4,5-b]pyridine-6-carboxylate?
The IUPAC name of methyl 4-(1,4-dithiane-2-carbonyl)-1,5,6,7-tetrahydropyrazolo[4,5-b]pyridine-6-carboxylate (CID 146077355) is methyl 4-(1,4-dithiane-2-carbonyl)-1,5,6,7-tetrahydropyrazolo[4,5-b]pyridine-6-carboxylate.
What is the SMILES notation for methyl 4-(1,4-dithiane-2-carbonyl)-1,5,6,7-tetrahydropyrazolo[4,5-b]pyridine-6-carboxylate?
The canonical SMILES for methyl 4-(1,4-dithiane-2-carbonyl)-1,5,6,7-tetrahydropyrazolo[4,5-b]pyridine-6-carboxylate is COC(=O)C1Cc2[nH]ncc2N(C(=O)C2CSCCS2)C1.
What is the InChIKey of methyl 4-(1,4-dithiane-2-carbonyl)-1,5,6,7-tetrahydropyrazolo[4,5-b]pyridine-6-carboxylate?
The InChIKey is DIMHPRVZSJHWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S2/c1-19-13(18)8-4-9-10(5-14-15-9)16(6-8)12(17)11-7-20-2-3-21-11/h5,8,11H,2-4,6-7H2,1H3,(H,14,15).
What are the key properties of methyl 4-(1,4-dithiane-2-carbonyl)-1,5,6,7-tetrahydropyrazolo[4,5-b]pyridine-6-carboxylate?
methyl 4-(1,4-dithiane-2-carbonyl)-1,5,6,7-tetrahydropyrazolo[4,5-b]pyridine-6-carboxylate has a molecular weight of 327.43 g/mol, XLogP of 0.94, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1,4-dithiane-2-carbonyl)-1,5,6,7-tetrahydropyrazolo[4,5-b]pyridine-6-carboxylate is sourced from PubChem (CID 146077355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).