3-(7-methoxycarbonyl-3-oxo-2H-pyrazolo[4,3-c]pyridin-5-yl)-3-phenylpropanoic acid

C17H15N3O5 — CID 128962890

IUPAC3-(7-methoxycarbonyl-3-oxo-2H-pyrazolo[4,3-c]pyridin-5-yl)-3-phenylpropanoic acid
SMILESCOC(=O)c1cn(C(CC(=O)O)c2ccccc2)cc2c(=O)[nH]nc1-2
InChIInChI=1S/C17H15N3O5/c1-25-17(24)12-9-20(8-11-15(12)18-19-16(11)23)13(7-14(21)22)10-5-3-2-4-6-10/h2-6,8-9,13H,7H2,1H3,(H,19,23)(H,21,22)
InChIKeyXBFGQSZQNPXNLN-UHFFFAOYSA-N
MW341.32 g/mol
LogP1.53
Rot. Bonds5

About 3-(7-methoxycarbonyl-3-oxo-2H-pyrazolo[4,3-c]pyridin-5-yl)-3-phenylpropanoic acid

3-(7-methoxycarbonyl-3-oxo-2H-pyrazolo[4,3-c]pyridin-5-yl)-3-phenylpropanoic acid (PubChem CID 128962890) has the molecular formula C17H15N3O5 and a molecular weight of 341.32 g/mol. Its IUPAC name is 3-(7-methoxycarbonyl-3-oxo-2H-pyrazolo[4,3-c]pyridin-5-yl)-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-(7-methoxycarbonyl-3-oxo-2H-pyrazolo[4,3-c]pyridin-5-yl)-3-phenylpropanoic acid
PubChem CID128962890
Molecular FormulaC17H15N3O5
Molecular Weight341.32 g/mol
Exact Mass341.10
IUPAC Name3-(7-methoxycarbonyl-3-oxo-2H-pyrazolo[4,3-c]pyridin-5-yl)-3-phenylpropanoic acid
SMILESCOC(=O)c1cn(C(CC(=O)O)c2ccccc2)cc2c(=O)[nH]nc1-2
InChIInChI=1S/C17H15N3O5/c1-25-17(24)12-9-20(8-11-15(12)18-19-16(11)23)13(7-14(21)22)10-5-3-2-4-6-10/h2-6,8-9,13H,7H2,1H3,(H,19,23)(H,21,22)
InChIKeyXBFGQSZQNPXNLN-UHFFFAOYSA-N
XLogP1.53
TPSA114.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.32
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(S)-methyl 5-(1-(methylamino)-1-oxo-3-phenylpropan-2-yl)-3-oxo-3,5-dihydro-2H-pyrazolo[4,3-c]pyridine-7-carboxylate
CID 121542529
methyl 5-[2-(2-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-3-hydroxy-5H-pyrazolo[4,3-c]pyridine-7-carboxylate
CID 121239375
methyl 5-[1-(4-fluorobenzyl)piperidin-4-yl]-3-hydroxy-5H-pyrazolo[4,3-c]pyridine-7-carboxylate
CID 121240853
methyl 5-[(2R)-2-(2-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate
CID 125124202
methyl 5-[(2S)-2-(2-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate
CID 125124203
(3R)-3-(4-fluorophenyl)-3-(7-methoxycarbonyl-3-oxo-2H-pyrazolo[4,3-c]pyridin-5-yl)propanoic acid
CID 125431015
(3S)-3-(4-fluorophenyl)-3-(7-methoxycarbonyl-3-oxo-2H-pyrazolo[4,3-c]pyridin-5-yl)propanoic acid
CID 125431016
(3R)-3-(2,4-difluorophenyl)-3-(7-methoxycarbonyl-3-oxo-2H-pyrazolo[4,3-c]pyridin-5-yl)propanoic acid
CID 125431247
(3S)-3-(2,4-difluorophenyl)-3-(7-methoxycarbonyl-3-oxo-2H-pyrazolo[4,3-c]pyridin-5-yl)propanoic acid
CID 125431248
(3R)-3-(7-methoxycarbonyl-3-oxo-2H-pyrazolo[4,3-c]pyridin-5-yl)-3-(2,3,4-trifluorophenyl)propanoic acid
CID 125431699
(3S)-3-(7-methoxycarbonyl-3-oxo-2H-pyrazolo[4,3-c]pyridin-5-yl)-3-(2,3,4-trifluorophenyl)propanoic acid
CID 125431700
(3R)-3-(2,3-difluorophenyl)-3-(7-methoxycarbonyl-3-oxo-2H-pyrazolo[4,3-c]pyridin-5-yl)propanoic acid
CID 125432901

Frequently Asked Questions

What is the IUPAC name of 3-(7-methoxycarbonyl-3-oxo-2H-pyrazolo[4,3-c]pyridin-5-yl)-3-phenylpropanoic acid?
The IUPAC name of 3-(7-methoxycarbonyl-3-oxo-2H-pyrazolo[4,3-c]pyridin-5-yl)-3-phenylpropanoic acid (CID 128962890) is 3-(7-methoxycarbonyl-3-oxo-2H-pyrazolo[4,3-c]pyridin-5-yl)-3-phenylpropanoic acid.
What is the SMILES notation for 3-(7-methoxycarbonyl-3-oxo-2H-pyrazolo[4,3-c]pyridin-5-yl)-3-phenylpropanoic acid?
The canonical SMILES for 3-(7-methoxycarbonyl-3-oxo-2H-pyrazolo[4,3-c]pyridin-5-yl)-3-phenylpropanoic acid is COC(=O)c1cn(C(CC(=O)O)c2ccccc2)cc2c(=O)[nH]nc1-2.
What is the InChIKey of 3-(7-methoxycarbonyl-3-oxo-2H-pyrazolo[4,3-c]pyridin-5-yl)-3-phenylpropanoic acid?
The InChIKey is XBFGQSZQNPXNLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O5/c1-25-17(24)12-9-20(8-11-15(12)18-19-16(11)23)13(7-14(21)22)10-5-3-2-4-6-10/h2-6,8-9,13H,7H2,1H3,(H,19,23)(H,21,22).
What are the key properties of 3-(7-methoxycarbonyl-3-oxo-2H-pyrazolo[4,3-c]pyridin-5-yl)-3-phenylpropanoic acid?
3-(7-methoxycarbonyl-3-oxo-2H-pyrazolo[4,3-c]pyridin-5-yl)-3-phenylpropanoic acid has a molecular weight of 341.32 g/mol, XLogP of 1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-methoxycarbonyl-3-oxo-2H-pyrazolo[4,3-c]pyridin-5-yl)-3-phenylpropanoic acid is sourced from PubChem (CID 128962890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).