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

C17H12F3N3O5 — CID 125431700

IUPAC(3S)-3-(7-methoxycarbonyl-3-oxo-2H-pyrazolo[4,3-c]pyridin-5-yl)-3-(2,3,4-trifluorophenyl)propanoic acid
SMILESCOC(=O)c1cn([C@@H](CC(=O)O)c2ccc(F)c(F)c2F)cc2c(=O)[nH]nc1-2
InChIInChI=1S/C17H12F3N3O5/c1-28-17(27)9-6-23(5-8-15(9)21-22-16(8)26)11(4-12(24)25)7-2-3-10(18)14(20)13(7)19/h2-3,5-6,11H,4H2,1H3,(H,22,26)(H,24,25)/t11-/m0/s1
InChIKeyUSEPJBLNGYNHRD-NSHDSACASA-N
MW395.29 g/mol
LogP1.94
Rot. Bonds5

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

(3S)-3-(7-methoxycarbonyl-3-oxo-2H-pyrazolo[4,3-c]pyridin-5-yl)-3-(2,3,4-trifluorophenyl)propanoic acid (PubChem CID 125431700) has the molecular formula C17H12F3N3O5 and a molecular weight of 395.29 g/mol. Its IUPAC name is (3S)-3-(7-methoxycarbonyl-3-oxo-2H-pyrazolo[4,3-c]pyridin-5-yl)-3-(2,3,4-trifluorophenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-(7-methoxycarbonyl-3-oxo-2H-pyrazolo[4,3-c]pyridin-5-yl)-3-(2,3,4-trifluorophenyl)propanoic acid
PubChem CID125431700
Molecular FormulaC17H12F3N3O5
Molecular Weight395.29 g/mol
Exact Mass395.07
IUPAC Name(3S)-3-(7-methoxycarbonyl-3-oxo-2H-pyrazolo[4,3-c]pyridin-5-yl)-3-(2,3,4-trifluorophenyl)propanoic acid
SMILESCOC(=O)c1cn([C@@H](CC(=O)O)c2ccc(F)c(F)c2F)cc2c(=O)[nH]nc1-2
InChIInChI=1S/C17H12F3N3O5/c1-28-17(27)9-6-23(5-8-15(9)21-22-16(8)26)11(4-12(24)25)7-2-3-10(18)14(20)13(7)19/h2-3,5-6,11H,4H2,1H3,(H,22,26)(H,24,25)/t11-/m0/s1
InChIKeyUSEPJBLNGYNHRD-NSHDSACASA-N
XLogP1.94
TPSA114.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.29
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(7-methoxycarbonyl-3-oxo-2H-pyrazolo[4,3-c]pyridin-5-yl)-3-(2,3,4-trifluorophenyl)propanoic acid?
The IUPAC name of (3S)-3-(7-methoxycarbonyl-3-oxo-2H-pyrazolo[4,3-c]pyridin-5-yl)-3-(2,3,4-trifluorophenyl)propanoic acid (CID 125431700) is (3S)-3-(7-methoxycarbonyl-3-oxo-2H-pyrazolo[4,3-c]pyridin-5-yl)-3-(2,3,4-trifluorophenyl)propanoic acid.
What is the SMILES notation for (3S)-3-(7-methoxycarbonyl-3-oxo-2H-pyrazolo[4,3-c]pyridin-5-yl)-3-(2,3,4-trifluorophenyl)propanoic acid?
The canonical SMILES for (3S)-3-(7-methoxycarbonyl-3-oxo-2H-pyrazolo[4,3-c]pyridin-5-yl)-3-(2,3,4-trifluorophenyl)propanoic acid is COC(=O)c1cn([C@@H](CC(=O)O)c2ccc(F)c(F)c2F)cc2c(=O)[nH]nc1-2.
What is the InChIKey of (3S)-3-(7-methoxycarbonyl-3-oxo-2H-pyrazolo[4,3-c]pyridin-5-yl)-3-(2,3,4-trifluorophenyl)propanoic acid?
The InChIKey is USEPJBLNGYNHRD-NSHDSACASA-N. The full InChI is InChI=1S/C17H12F3N3O5/c1-28-17(27)9-6-23(5-8-15(9)21-22-16(8)26)11(4-12(24)25)7-2-3-10(18)14(20)13(7)19/h2-3,5-6,11H,4H2,1H3,(H,22,26)(H,24,25)/t11-/m0/s1.
What are the key properties of (3S)-3-(7-methoxycarbonyl-3-oxo-2H-pyrazolo[4,3-c]pyridin-5-yl)-3-(2,3,4-trifluorophenyl)propanoic acid?
(3S)-3-(7-methoxycarbonyl-3-oxo-2H-pyrazolo[4,3-c]pyridin-5-yl)-3-(2,3,4-trifluorophenyl)propanoic acid has a molecular weight of 395.29 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(7-methoxycarbonyl-3-oxo-2H-pyrazolo[4,3-c]pyridin-5-yl)-3-(2,3,4-trifluorophenyl)propanoic acid is sourced from PubChem (CID 125431700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).