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

C21H14N4O3S — CID 82017586

IUPACmethyl 5-(1,3-benzothiazol-2-yl)-3-oxo-2-phenylpyrazolo[4,3-c]pyridine-7-carboxylate
SMILESCOC(=O)c1cn(-c2nc3ccccc3s2)cc2c(=O)n(-c3ccccc3)nc1-2
InChIInChI=1S/C21H14N4O3S/c1-28-20(27)15-12-24(21-22-16-9-5-6-10-17(16)29-21)11-14-18(15)23-25(19(14)26)13-7-3-2-4-8-13/h2-12H,1H3
InChIKeyDBGUUOLSDPEWMK-UHFFFAOYSA-N
MW402.44 g/mol
LogP3.52
Rot. Bonds3

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

methyl 5-(1,3-benzothiazol-2-yl)-3-oxo-2-phenylpyrazolo[4,3-c]pyridine-7-carboxylate (PubChem CID 82017586) has the molecular formula C21H14N4O3S and a molecular weight of 402.44 g/mol. Its IUPAC name is methyl 5-(1,3-benzothiazol-2-yl)-3-oxo-2-phenylpyrazolo[4,3-c]pyridine-7-carboxylate.

Molecular Properties

Compound Namemethyl 5-(1,3-benzothiazol-2-yl)-3-oxo-2-phenylpyrazolo[4,3-c]pyridine-7-carboxylate
PubChem CID82017586
Molecular FormulaC21H14N4O3S
Molecular Weight402.44 g/mol
Exact Mass402.08
IUPAC Namemethyl 5-(1,3-benzothiazol-2-yl)-3-oxo-2-phenylpyrazolo[4,3-c]pyridine-7-carboxylate
SMILESCOC(=O)c1cn(-c2nc3ccccc3s2)cc2c(=O)n(-c3ccccc3)nc1-2
InChIInChI=1S/C21H14N4O3S/c1-28-20(27)15-12-24(21-22-16-9-5-6-10-17(16)29-21)11-14-18(15)23-25(19(14)26)13-7-3-2-4-8-13/h2-12H,1H3
InChIKeyDBGUUOLSDPEWMK-UHFFFAOYSA-N
XLogP3.52
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 5-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-3-oxo-2-phenylpyrazolo[4,3-c]pyridine-7-carboxylate
CID 66495958
methyl 3-oxo-2-phenyl-5-(1H-1,2,4-triazol-5-yl)pyrazolo[4,3-c]pyridine-7-carboxylate
CID 66495608
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-benzyl-2-(4-methoxyphenyl)-3-oxopyrazolo[4,3-c]pyridine-7-carboxylate
CID 66495834
methyl 5-[5-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(4-methoxyphenyl)-3-oxopyrazolo[4,3-c]pyridine-7-carboxylate
CID 82017600
methyl 5-(3-methoxyphenyl)-2-(3-methylphenyl)-3-oxopyrazolo[4,3-c]pyridine-7-carboxylate
CID 66495889
methyl 5-(4-chlorophenyl)-2-(3-methylphenyl)-3-oxopyrazolo[4,3-c]pyridine-7-carboxylate
CID 66495853
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-(1H-benzimidazol-2-yl)-2-(2-methylphenyl)-3-oxopyrazolo[4,3-c]pyridine-7-carboxylate
CID 66496115
methyl 2-(4-methoxyphenyl)-5-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-3-oxopyrazolo[4,3-c]pyridine-7-carboxylate
CID 66496228

Frequently Asked Questions

What is the IUPAC name of methyl 5-(1,3-benzothiazol-2-yl)-3-oxo-2-phenylpyrazolo[4,3-c]pyridine-7-carboxylate?
The IUPAC name of methyl 5-(1,3-benzothiazol-2-yl)-3-oxo-2-phenylpyrazolo[4,3-c]pyridine-7-carboxylate (CID 82017586) is methyl 5-(1,3-benzothiazol-2-yl)-3-oxo-2-phenylpyrazolo[4,3-c]pyridine-7-carboxylate.
What is the SMILES notation for methyl 5-(1,3-benzothiazol-2-yl)-3-oxo-2-phenylpyrazolo[4,3-c]pyridine-7-carboxylate?
The canonical SMILES for methyl 5-(1,3-benzothiazol-2-yl)-3-oxo-2-phenylpyrazolo[4,3-c]pyridine-7-carboxylate is COC(=O)c1cn(-c2nc3ccccc3s2)cc2c(=O)n(-c3ccccc3)nc1-2.
What is the InChIKey of methyl 5-(1,3-benzothiazol-2-yl)-3-oxo-2-phenylpyrazolo[4,3-c]pyridine-7-carboxylate?
The InChIKey is DBGUUOLSDPEWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N4O3S/c1-28-20(27)15-12-24(21-22-16-9-5-6-10-17(16)29-21)11-14-18(15)23-25(19(14)26)13-7-3-2-4-8-13/h2-12H,1H3.
What are the key properties of methyl 5-(1,3-benzothiazol-2-yl)-3-oxo-2-phenylpyrazolo[4,3-c]pyridine-7-carboxylate?
methyl 5-(1,3-benzothiazol-2-yl)-3-oxo-2-phenylpyrazolo[4,3-c]pyridine-7-carboxylate has a molecular weight of 402.44 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(1,3-benzothiazol-2-yl)-3-oxo-2-phenylpyrazolo[4,3-c]pyridine-7-carboxylate is sourced from PubChem (CID 82017586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).