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

C17H13F2N3O5 — CID 125431248

IUPAC(3S)-3-(2,4-difluorophenyl)-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)cc2F)cc2c(=O)[nH]nc1-2
InChIInChI=1S/C17H13F2N3O5/c1-27-17(26)11-7-22(6-10-15(11)20-21-16(10)25)13(5-14(23)24)9-3-2-8(18)4-12(9)19/h2-4,6-7,13H,5H2,1H3,(H,21,25)(H,23,24)/t13-/m0/s1
InChIKeySQVSMPAIQOCVKH-ZDUSSCGKSA-N
MW377.30 g/mol
LogP1.81
Rot. Bonds5

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

(3S)-3-(2,4-difluorophenyl)-3-(7-methoxycarbonyl-3-oxo-2H-pyrazolo[4,3-c]pyridin-5-yl)propanoic acid (PubChem CID 125431248) has the molecular formula C17H13F2N3O5 and a molecular weight of 377.30 g/mol. Its IUPAC name is (3S)-3-(2,4-difluorophenyl)-3-(7-methoxycarbonyl-3-oxo-2H-pyrazolo[4,3-c]pyridin-5-yl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-(2,4-difluorophenyl)-3-(7-methoxycarbonyl-3-oxo-2H-pyrazolo[4,3-c]pyridin-5-yl)propanoic acid
PubChem CID125431248
Molecular FormulaC17H13F2N3O5
Molecular Weight377.30 g/mol
Exact Mass377.08
IUPAC Name(3S)-3-(2,4-difluorophenyl)-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)cc2F)cc2c(=O)[nH]nc1-2
InChIInChI=1S/C17H13F2N3O5/c1-27-17(26)11-7-22(6-10-15(11)20-21-16(10)25)13(5-14(23)24)9-3-2-8(18)4-12(9)19/h2-4,6-7,13H,5H2,1H3,(H,21,25)(H,23,24)/t13-/m0/s1
InChIKeySQVSMPAIQOCVKH-ZDUSSCGKSA-N
XLogP1.81
TPSA114.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.30
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2,4-difluorophenyl)-3-(7-methoxycarbonyl-3-oxo-2H-pyrazolo[4,3-c]pyridin-5-yl)propanoic acid?
The IUPAC name of (3S)-3-(2,4-difluorophenyl)-3-(7-methoxycarbonyl-3-oxo-2H-pyrazolo[4,3-c]pyridin-5-yl)propanoic acid (CID 125431248) is (3S)-3-(2,4-difluorophenyl)-3-(7-methoxycarbonyl-3-oxo-2H-pyrazolo[4,3-c]pyridin-5-yl)propanoic acid.
What is the SMILES notation for (3S)-3-(2,4-difluorophenyl)-3-(7-methoxycarbonyl-3-oxo-2H-pyrazolo[4,3-c]pyridin-5-yl)propanoic acid?
The canonical SMILES for (3S)-3-(2,4-difluorophenyl)-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)cc2F)cc2c(=O)[nH]nc1-2.
What is the InChIKey of (3S)-3-(2,4-difluorophenyl)-3-(7-methoxycarbonyl-3-oxo-2H-pyrazolo[4,3-c]pyridin-5-yl)propanoic acid?
The InChIKey is SQVSMPAIQOCVKH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H13F2N3O5/c1-27-17(26)11-7-22(6-10-15(11)20-21-16(10)25)13(5-14(23)24)9-3-2-8(18)4-12(9)19/h2-4,6-7,13H,5H2,1H3,(H,21,25)(H,23,24)/t13-/m0/s1.
What are the key properties of (3S)-3-(2,4-difluorophenyl)-3-(7-methoxycarbonyl-3-oxo-2H-pyrazolo[4,3-c]pyridin-5-yl)propanoic acid?
(3S)-3-(2,4-difluorophenyl)-3-(7-methoxycarbonyl-3-oxo-2H-pyrazolo[4,3-c]pyridin-5-yl)propanoic acid has a molecular weight of 377.30 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2,4-difluorophenyl)-3-(7-methoxycarbonyl-3-oxo-2H-pyrazolo[4,3-c]pyridin-5-yl)propanoic acid is sourced from PubChem (CID 125431248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).