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

C17H14FN3O5 — CID 125431016

IUPAC(3S)-3-(4-fluorophenyl)-3-(7-methoxycarbonyl-3-oxo-2H-pyrazolo[4,3-c]pyridin-5-yl)propanoic acid
SMILESCOC(=O)c1cn([C@@H](CC(=O)O)c2ccc(F)cc2)cc2c(=O)[nH]nc1-2
InChIInChI=1S/C17H14FN3O5/c1-26-17(25)12-8-21(7-11-15(12)19-20-16(11)24)13(6-14(22)23)9-2-4-10(18)5-3-9/h2-5,7-8,13H,6H2,1H3,(H,20,24)(H,22,23)/t13-/m0/s1
InChIKeyZRIZFGSDZVWGPS-ZDUSSCGKSA-N
MW359.31 g/mol
LogP1.67
Rot. Bonds5

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

(3S)-3-(4-fluorophenyl)-3-(7-methoxycarbonyl-3-oxo-2H-pyrazolo[4,3-c]pyridin-5-yl)propanoic acid (PubChem CID 125431016) has the molecular formula C17H14FN3O5 and a molecular weight of 359.31 g/mol. Its IUPAC name is (3S)-3-(4-fluorophenyl)-3-(7-methoxycarbonyl-3-oxo-2H-pyrazolo[4,3-c]pyridin-5-yl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-(4-fluorophenyl)-3-(7-methoxycarbonyl-3-oxo-2H-pyrazolo[4,3-c]pyridin-5-yl)propanoic acid
PubChem CID125431016
Molecular FormulaC17H14FN3O5
Molecular Weight359.31 g/mol
Exact Mass359.09
IUPAC Name(3S)-3-(4-fluorophenyl)-3-(7-methoxycarbonyl-3-oxo-2H-pyrazolo[4,3-c]pyridin-5-yl)propanoic acid
SMILESCOC(=O)c1cn([C@@H](CC(=O)O)c2ccc(F)cc2)cc2c(=O)[nH]nc1-2
InChIInChI=1S/C17H14FN3O5/c1-26-17(25)12-8-21(7-11-15(12)19-20-16(11)24)13(6-14(22)23)9-2-4-10(18)5-3-9/h2-5,7-8,13H,6H2,1H3,(H,20,24)(H,22,23)/t13-/m0/s1
InChIKeyZRIZFGSDZVWGPS-ZDUSSCGKSA-N
XLogP1.67
TPSA114.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.31
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-fluorophenyl)-3-(7-methoxycarbonyl-3-oxo-2H-pyrazolo[4,3-c]pyridin-5-yl)propanoic acid?
The IUPAC name of (3S)-3-(4-fluorophenyl)-3-(7-methoxycarbonyl-3-oxo-2H-pyrazolo[4,3-c]pyridin-5-yl)propanoic acid (CID 125431016) is (3S)-3-(4-fluorophenyl)-3-(7-methoxycarbonyl-3-oxo-2H-pyrazolo[4,3-c]pyridin-5-yl)propanoic acid.
What is the SMILES notation for (3S)-3-(4-fluorophenyl)-3-(7-methoxycarbonyl-3-oxo-2H-pyrazolo[4,3-c]pyridin-5-yl)propanoic acid?
The canonical SMILES for (3S)-3-(4-fluorophenyl)-3-(7-methoxycarbonyl-3-oxo-2H-pyrazolo[4,3-c]pyridin-5-yl)propanoic acid is COC(=O)c1cn([C@@H](CC(=O)O)c2ccc(F)cc2)cc2c(=O)[nH]nc1-2.
What is the InChIKey of (3S)-3-(4-fluorophenyl)-3-(7-methoxycarbonyl-3-oxo-2H-pyrazolo[4,3-c]pyridin-5-yl)propanoic acid?
The InChIKey is ZRIZFGSDZVWGPS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H14FN3O5/c1-26-17(25)12-8-21(7-11-15(12)19-20-16(11)24)13(6-14(22)23)9-2-4-10(18)5-3-9/h2-5,7-8,13H,6H2,1H3,(H,20,24)(H,22,23)/t13-/m0/s1.
What are the key properties of (3S)-3-(4-fluorophenyl)-3-(7-methoxycarbonyl-3-oxo-2H-pyrazolo[4,3-c]pyridin-5-yl)propanoic acid?
(3S)-3-(4-fluorophenyl)-3-(7-methoxycarbonyl-3-oxo-2H-pyrazolo[4,3-c]pyridin-5-yl)propanoic acid has a molecular weight of 359.31 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-fluorophenyl)-3-(7-methoxycarbonyl-3-oxo-2H-pyrazolo[4,3-c]pyridin-5-yl)propanoic acid is sourced from PubChem (CID 125431016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).