methyl 5-[2-(benzenesulfonyl)ethyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate

C16H15N3O5S — CID 121240786

IUPACmethyl 5-[2-(benzenesulfonyl)ethyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate
SMILESCOC(=O)c1cn(CCS(=O)(=O)c2ccccc2)cc2c(=O)[nH]nc1-2
InChIInChI=1S/C16H15N3O5S/c1-24-16(21)13-10-19(9-12-14(13)17-18-15(12)20)7-8-25(22,23)11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3,(H,18,20)
InChIKeyPNWLSEMKDXDGCX-UHFFFAOYSA-N
MW361.38 g/mol
LogP0.94
Rot. Bonds5

About methyl 5-[2-(benzenesulfonyl)ethyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate

methyl 5-[2-(benzenesulfonyl)ethyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate (PubChem CID 121240786) has the molecular formula C16H15N3O5S and a molecular weight of 361.38 g/mol. Its IUPAC name is methyl 5-[2-(benzenesulfonyl)ethyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-(benzenesulfonyl)ethyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate
PubChem CID121240786
Molecular FormulaC16H15N3O5S
Molecular Weight361.38 g/mol
Exact Mass361.07
IUPAC Namemethyl 5-[2-(benzenesulfonyl)ethyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate
SMILESCOC(=O)c1cn(CCS(=O)(=O)c2ccccc2)cc2c(=O)[nH]nc1-2
InChIInChI=1S/C16H15N3O5S/c1-24-16(21)13-10-19(9-12-14(13)17-18-15(12)20)7-8-25(22,23)11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3,(H,18,20)
InChIKeyPNWLSEMKDXDGCX-UHFFFAOYSA-N
XLogP0.94
TPSA111.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 5-(3,3-diphenylpropyl)-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate
CID 121239609
methyl 5-[(3R)-3-(furan-2-yl)-4-phenylbutyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate
CID 124880049
methyl 5-[2-(2-benzylbenzimidazol-1-yl)ethyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate
CID 121241069
methyl 3-oxo-5-[2-(2-propan-2-ylbenzimidazol-1-yl)ethyl]-2H-pyrazolo[4,3-c]pyridine-7-carboxylate
CID 121239616
methyl 5-[(3R)-3-(4-chlorophenyl)-3-(4-fluorophenyl)propyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate
CID 124878415
methyl 5-[3-(3-methoxycarbonylanilino)-3-oxopropyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate
CID 121239063
methyl 3-oxo-5-[3-oxo-3-(pyridin-3-ylamino)propyl]-2H-pyrazolo[4,3-c]pyridine-7-carboxylate
CID 121240626
methyl 5-[2-(2-methyl-1H-indol-3-yl)-2-phenylethyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate
CID 121240849
methyl 5-[3-[1-(2-methylpropyl)benzimidazol-2-yl]propyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate
CID 121240734
methyl 5-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate
CID 124876542
methyl 3-oxo-5-(4-sulfamoylphenyl)-2H-pyrazolo[4,3-c]pyridine-7-carboxylate
CID 110204467
methyl 5-(4-hydroxybutanoylamino)-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate
CID 125432517

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-(benzenesulfonyl)ethyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate?
The IUPAC name of methyl 5-[2-(benzenesulfonyl)ethyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate (CID 121240786) is methyl 5-[2-(benzenesulfonyl)ethyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate.
What is the SMILES notation for methyl 5-[2-(benzenesulfonyl)ethyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate?
The canonical SMILES for methyl 5-[2-(benzenesulfonyl)ethyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate is COC(=O)c1cn(CCS(=O)(=O)c2ccccc2)cc2c(=O)[nH]nc1-2.
What is the InChIKey of methyl 5-[2-(benzenesulfonyl)ethyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate?
The InChIKey is PNWLSEMKDXDGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O5S/c1-24-16(21)13-10-19(9-12-14(13)17-18-15(12)20)7-8-25(22,23)11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3,(H,18,20).
What are the key properties of methyl 5-[2-(benzenesulfonyl)ethyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate?
methyl 5-[2-(benzenesulfonyl)ethyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate has a molecular weight of 361.38 g/mol, XLogP of 0.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-(benzenesulfonyl)ethyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate is sourced from PubChem (CID 121240786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).