methyl 5-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-3-oxo-2-phenylpyrazolo[4,3-c]pyridine-7-carboxylate

C17H14N6O3S — CID 66495958

IUPACmethyl 5-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-3-oxo-2-phenylpyrazolo[4,3-c]pyridine-7-carboxylate
SMILESCOC(=O)c1cn(-c2nc(SC)n[nH]2)cc2c(=O)n(-c3ccccc3)nc1-2
InChIInChI=1S/C17H14N6O3S/c1-26-15(25)12-9-22(16-18-17(27-2)20-19-16)8-11-13(12)21-23(14(11)24)10-6-4-3-5-7-10/h3-9H,1-2H3,(H,18,19,20)
InChIKeyWULVPCSSPOYHGK-UHFFFAOYSA-N
MW382.41 g/mol
LogP1.75
Rot. Bonds4

About methyl 5-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-3-oxo-2-phenylpyrazolo[4,3-c]pyridine-7-carboxylate

methyl 5-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-3-oxo-2-phenylpyrazolo[4,3-c]pyridine-7-carboxylate (PubChem CID 66495958) has the molecular formula C17H14N6O3S and a molecular weight of 382.41 g/mol. Its IUPAC name is methyl 5-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-3-oxo-2-phenylpyrazolo[4,3-c]pyridine-7-carboxylate.

Molecular Properties

Compound Namemethyl 5-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-3-oxo-2-phenylpyrazolo[4,3-c]pyridine-7-carboxylate
PubChem CID66495958
Molecular FormulaC17H14N6O3S
Molecular Weight382.41 g/mol
Exact Mass382.08
IUPAC Namemethyl 5-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-3-oxo-2-phenylpyrazolo[4,3-c]pyridine-7-carboxylate
SMILESCOC(=O)c1cn(-c2nc(SC)n[nH]2)cc2c(=O)n(-c3ccccc3)nc1-2
InChIInChI=1S/C17H14N6O3S/c1-26-15(25)12-9-22(16-18-17(27-2)20-19-16)8-11-13(12)21-23(14(11)24)10-6-4-3-5-7-10/h3-9H,1-2H3,(H,18,19,20)
InChIKeyWULVPCSSPOYHGK-UHFFFAOYSA-N
XLogP1.75
TPSA107.69 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 5-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-3-oxo-2-phenylpyrazolo[4,3-c]pyridine-7-carboxylate with MolForge

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Related Compounds

methyl 2-(4-methoxyphenyl)-5-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-3-oxopyrazolo[4,3-c]pyridine-7-carboxylate
CID 66496228
methyl 5-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-2-(4-methoxyphenyl)-3-oxopyrazolo[4,3-c]pyridine-7-carboxylate
CID 66496111
methyl 3-oxo-2-phenyl-5-(1H-1,2,4-triazol-5-yl)pyrazolo[4,3-c]pyridine-7-carboxylate
CID 66495608
methyl 5-(1,3-benzothiazol-2-yl)-3-oxo-2-phenylpyrazolo[4,3-c]pyridine-7-carboxylate
CID 82017586
methyl 5-(2-fluorophenyl)-2-(3-methylphenyl)-3-oxopyrazolo[4,3-c]pyridine-7-carboxylate
CID 66495772
methyl 2-(4-methoxyphenyl)-3-oxo-5-(1H-pyrazol-5-yl)pyrazolo[4,3-c]pyridine-7-carboxylate
CID 66495852
methyl 5-(3-chlorophenyl)-2-(4-methoxyphenyl)-3-oxopyrazolo[4,3-c]pyridine-7-carboxylate
CID 66496218
methyl 5-(4-chlorophenyl)-2-(3-methylphenyl)-3-oxopyrazolo[4,3-c]pyridine-7-carboxylate
CID 66495853
methyl 5-(2-methylcyclohexyl)-3-oxo-2-phenylpyrazolo[4,3-c]pyridine-7-carboxylate
CID 66495579
methyl 5-[(2-chlorophenyl)methyl]-3-oxo-2-phenylpyrazolo[4,3-c]pyridine-7-carboxylate
CID 66495613
methyl 5-[3-(dimethylamino)propyl]-3-oxo-2-phenylpyrazolo[4,3-c]pyridine-7-carboxylate
CID 66495612
methyl 5-benzyl-2-(4-methoxyphenyl)-3-oxopyrazolo[4,3-c]pyridine-7-carboxylate
CID 66495834

Frequently Asked Questions

What is the IUPAC name of methyl 5-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-3-oxo-2-phenylpyrazolo[4,3-c]pyridine-7-carboxylate?
The IUPAC name of methyl 5-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-3-oxo-2-phenylpyrazolo[4,3-c]pyridine-7-carboxylate (CID 66495958) is methyl 5-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-3-oxo-2-phenylpyrazolo[4,3-c]pyridine-7-carboxylate.
What is the SMILES notation for methyl 5-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-3-oxo-2-phenylpyrazolo[4,3-c]pyridine-7-carboxylate?
The canonical SMILES for methyl 5-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-3-oxo-2-phenylpyrazolo[4,3-c]pyridine-7-carboxylate is COC(=O)c1cn(-c2nc(SC)n[nH]2)cc2c(=O)n(-c3ccccc3)nc1-2.
What is the InChIKey of methyl 5-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-3-oxo-2-phenylpyrazolo[4,3-c]pyridine-7-carboxylate?
The InChIKey is WULVPCSSPOYHGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N6O3S/c1-26-15(25)12-9-22(16-18-17(27-2)20-19-16)8-11-13(12)21-23(14(11)24)10-6-4-3-5-7-10/h3-9H,1-2H3,(H,18,19,20).
What are the key properties of methyl 5-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-3-oxo-2-phenylpyrazolo[4,3-c]pyridine-7-carboxylate?
methyl 5-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-3-oxo-2-phenylpyrazolo[4,3-c]pyridine-7-carboxylate has a molecular weight of 382.41 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-3-oxo-2-phenylpyrazolo[4,3-c]pyridine-7-carboxylate is sourced from PubChem (CID 66495958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).