2-[(4S)-4-[(E)-1-(furan-2-yl)prop-1-en-2-yl]-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-1-yl]acetic acid

C16H17N3O4 — CID 136882294

IUPAC2-[(4S)-4-[(E)-1-(furan-2-yl)prop-1-en-2-yl]-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-1-yl]acetic acid
SMILESC/C(=C\c1ccco1)[C@@H]1CC(=O)Nc2c1c(C)nn2CC(=O)O
InChIInChI=1S/C16H17N3O4/c1-9(6-11-4-3-5-23-11)12-7-13(20)17-16-15(12)10(2)18-19(16)8-14(21)22/h3-6,12H,7-8H2,1-2H3,(H,17,20)(H,21,22)/b9-6+/t12-/m0/s1
InChIKeyAFNNSGVTFXKTMX-LZGFCCKTSA-N
MW315.33 g/mol
LogP2.40
Rot. Bonds4

About 2-[(4S)-4-[(E)-1-(furan-2-yl)prop-1-en-2-yl]-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-1-yl]acetic acid

2-[(4S)-4-[(E)-1-(furan-2-yl)prop-1-en-2-yl]-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-1-yl]acetic acid (PubChem CID 136882294) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is 2-[(4S)-4-[(E)-1-(furan-2-yl)prop-1-en-2-yl]-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(4S)-4-[(E)-1-(furan-2-yl)prop-1-en-2-yl]-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-1-yl]acetic acid
PubChem CID136882294
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC Name2-[(4S)-4-[(E)-1-(furan-2-yl)prop-1-en-2-yl]-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-1-yl]acetic acid
SMILESC/C(=C\c1ccco1)[C@@H]1CC(=O)Nc2c1c(C)nn2CC(=O)O
InChIInChI=1S/C16H17N3O4/c1-9(6-11-4-3-5-23-11)12-7-13(20)17-16-15(12)10(2)18-19(16)8-14(21)22/h3-6,12H,7-8H2,1-2H3,(H,17,20)(H,21,22)/b9-6+/t12-/m0/s1
InChIKeyAFNNSGVTFXKTMX-LZGFCCKTSA-N
XLogP2.40
TPSA97.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(4S)-4-[(E)-1-(furan-2-yl)prop-1-en-2-yl]-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-1-yl]acetic acid with MolForge

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Related Compounds

(4R)-4-[(E)-1-(furan-2-yl)prop-1-en-2-yl]-1-methyl-3-pyridin-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136713742
(4S)-4-[(E)-1-(furan-2-yl)prop-1-en-2-yl]-1-(1-methylpiperidin-4-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136697876
3-tert-butyl-1-methyl-4-[(E)-1-phenylprop-1-en-2-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135987072
(4S)-4-[(E)-1-(furan-2-yl)prop-1-en-2-yl]-2-oxo-7-pyrrolidin-1-yl-3,4-dihydro-1H-quinoline-6-carboxamide
CID 95144233
3-[(E)-1-(furan-2-yl)prop-1-en-2-yl]oxolane-2,5-dione
CID 178197435
2-[3-methyl-6-oxo-4-[1-(1,3-thiazol-2-yl)pyrrol-2-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-1-yl]acetic acid
CID 169422337
4-benzoyl-3-methyl-1-pyrimidin-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135654551
ethyl 2-[3-methyl-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-1-yl]acetate
CID 135632463
4-[(2S)-1-[(E)-3-(furan-2-yl)-2-methylprop-2-enyl]pyrrolidin-2-yl]-3,5-dimethyl-1,2-oxazole
CID 95127074
ethyl 2-[(4S)-3-methyl-6-oxo-4-[3-(trifluoromethyl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-1-yl]acetate
CID 136887213
(4R)-4-(5-acetylthiophen-3-yl)-1-benzyl-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136697855
2-[(2S)-2-[(E)-2-(furan-2-yl)ethenyl]-4-oxoazetidin-1-yl]acetic acid
CID 59093586

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-4-[(E)-1-(furan-2-yl)prop-1-en-2-yl]-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-1-yl]acetic acid?
The IUPAC name of 2-[(4S)-4-[(E)-1-(furan-2-yl)prop-1-en-2-yl]-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-1-yl]acetic acid (CID 136882294) is 2-[(4S)-4-[(E)-1-(furan-2-yl)prop-1-en-2-yl]-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-1-yl]acetic acid.
What is the SMILES notation for 2-[(4S)-4-[(E)-1-(furan-2-yl)prop-1-en-2-yl]-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-1-yl]acetic acid?
The canonical SMILES for 2-[(4S)-4-[(E)-1-(furan-2-yl)prop-1-en-2-yl]-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-1-yl]acetic acid is C/C(=C\c1ccco1)[C@@H]1CC(=O)Nc2c1c(C)nn2CC(=O)O.
What is the InChIKey of 2-[(4S)-4-[(E)-1-(furan-2-yl)prop-1-en-2-yl]-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-1-yl]acetic acid?
The InChIKey is AFNNSGVTFXKTMX-LZGFCCKTSA-N. The full InChI is InChI=1S/C16H17N3O4/c1-9(6-11-4-3-5-23-11)12-7-13(20)17-16-15(12)10(2)18-19(16)8-14(21)22/h3-6,12H,7-8H2,1-2H3,(H,17,20)(H,21,22)/b9-6+/t12-/m0/s1.
What are the key properties of 2-[(4S)-4-[(E)-1-(furan-2-yl)prop-1-en-2-yl]-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-1-yl]acetic acid?
2-[(4S)-4-[(E)-1-(furan-2-yl)prop-1-en-2-yl]-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-1-yl]acetic acid has a molecular weight of 315.33 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-4-[(E)-1-(furan-2-yl)prop-1-en-2-yl]-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-1-yl]acetic acid is sourced from PubChem (CID 136882294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).