(4S)-1-propan-2-yl-4-quinoxalin-6-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione

C17H17N5O2 — CID 95388593

IUPAC(4S)-1-propan-2-yl-4-quinoxalin-6-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione
SMILESCC(C)n1[nH]c(=O)c2c1NC(=O)C[C@H]2c1ccc2nccnc2c1
InChIInChI=1S/C17H17N5O2/c1-9(2)22-16-15(17(24)21-22)11(8-14(23)20-16)10-3-4-12-13(7-10)19-6-5-18-12/h3-7,9,11H,8H2,1-2H3,(H,20,23)(H,21,24)/t11-/m0/s1
InChIKeyJHLUEOQQVPDELL-NSHDSACASA-N
MW323.36 g/mol
LogP2.17
Rot. Bonds2

About (4S)-1-propan-2-yl-4-quinoxalin-6-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione

(4S)-1-propan-2-yl-4-quinoxalin-6-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione (PubChem CID 95388593) has the molecular formula C17H17N5O2 and a molecular weight of 323.36 g/mol. Its IUPAC name is (4S)-1-propan-2-yl-4-quinoxalin-6-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione.

Molecular Properties

Compound Name(4S)-1-propan-2-yl-4-quinoxalin-6-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione
PubChem CID95388593
Molecular FormulaC17H17N5O2
Molecular Weight323.36 g/mol
Exact Mass323.14
IUPAC Name(4S)-1-propan-2-yl-4-quinoxalin-6-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione
SMILESCC(C)n1[nH]c(=O)c2c1NC(=O)C[C@H]2c1ccc2nccnc2c1
InChIInChI=1S/C17H17N5O2/c1-9(2)22-16-15(17(24)21-22)11(8-14(23)20-16)10-3-4-12-13(7-10)19-6-5-18-12/h3-7,9,11H,8H2,1-2H3,(H,20,23)(H,21,24)/t11-/m0/s1
InChIKeyJHLUEOQQVPDELL-NSHDSACASA-N
XLogP2.17
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-1-propan-2-yl-4-quinoxalin-6-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione
CID 95388594
(4S)-4-(3,4-difluorophenyl)-1-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione
CID 95390835
(4S)-4-(3-chloro-4-hydroxyphenyl)-1-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione
CID 95390219
(4S)-4-(3-methylphenyl)-1-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione
CID 95706080
(4S)-4-(1,3-benzodioxol-5-yl)-1-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione
CID 95389030
methyl 4-[(4S)-3,6-dioxo-1-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-4-yl]benzoate
CID 95390141
(4R)-1-propan-2-yl-4-(2,3,4-trifluorophenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione
CID 95390039
(4S)-1-propan-2-yl-4-quinolin-6-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 96558829
3-methyl-1-(6-oxo-1H-pyridazin-3-yl)-4-quinoxalin-6-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135654865
(4R)-4-(2-oxo-1H-quinolin-3-yl)-1-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione
CID 95390066
4-(5-phenyl-1H-pyrazol-4-yl)-1-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione
CID 53369444
(4R)-4-(5-phenyl-1H-pyrazol-4-yl)-1-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione
CID 95389870

Frequently Asked Questions

What is the IUPAC name of (4S)-1-propan-2-yl-4-quinoxalin-6-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione?
The IUPAC name of (4S)-1-propan-2-yl-4-quinoxalin-6-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione (CID 95388593) is (4S)-1-propan-2-yl-4-quinoxalin-6-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione.
What is the SMILES notation for (4S)-1-propan-2-yl-4-quinoxalin-6-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione?
The canonical SMILES for (4S)-1-propan-2-yl-4-quinoxalin-6-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione is CC(C)n1[nH]c(=O)c2c1NC(=O)C[C@H]2c1ccc2nccnc2c1.
What is the InChIKey of (4S)-1-propan-2-yl-4-quinoxalin-6-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione?
The InChIKey is JHLUEOQQVPDELL-NSHDSACASA-N. The full InChI is InChI=1S/C17H17N5O2/c1-9(2)22-16-15(17(24)21-22)11(8-14(23)20-16)10-3-4-12-13(7-10)19-6-5-18-12/h3-7,9,11H,8H2,1-2H3,(H,20,23)(H,21,24)/t11-/m0/s1.
What are the key properties of (4S)-1-propan-2-yl-4-quinoxalin-6-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione?
(4S)-1-propan-2-yl-4-quinoxalin-6-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione has a molecular weight of 323.36 g/mol, XLogP of 2.17, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-propan-2-yl-4-quinoxalin-6-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione is sourced from PubChem (CID 95388593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).