methyl 4-[(4S)-3,6-dioxo-1-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-4-yl]benzoate

C17H19N3O4 — CID 95390141

IUPACmethyl 4-[(4S)-3,6-dioxo-1-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-4-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2CC(=O)Nc3c2c(=O)[nH]n3C(C)C)cc1
InChIInChI=1S/C17H19N3O4/c1-9(2)20-15-14(16(22)19-20)12(8-13(21)18-15)10-4-6-11(7-5-10)17(23)24-3/h4-7,9,12H,8H2,1-3H3,(H,18,21)(H,19,22)/t12-/m0/s1
InChIKeyLHKRCKYTYZGIKW-LBPRGKRZSA-N
MW329.36 g/mol
LogP2.02
Rot. Bonds3

About methyl 4-[(4S)-3,6-dioxo-1-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-4-yl]benzoate

methyl 4-[(4S)-3,6-dioxo-1-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-4-yl]benzoate (PubChem CID 95390141) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is methyl 4-[(4S)-3,6-dioxo-1-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4S)-3,6-dioxo-1-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-4-yl]benzoate
PubChem CID95390141
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Namemethyl 4-[(4S)-3,6-dioxo-1-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-4-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2CC(=O)Nc3c2c(=O)[nH]n3C(C)C)cc1
InChIInChI=1S/C17H19N3O4/c1-9(2)20-15-14(16(22)19-20)12(8-13(21)18-15)10-4-6-11(7-5-10)17(23)24-3/h4-7,9,12H,8H2,1-3H3,(H,18,21)(H,19,22)/t12-/m0/s1
InChIKeyLHKRCKYTYZGIKW-LBPRGKRZSA-N
XLogP2.02
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(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-(3,4-difluorophenyl)-1-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione
CID 95390835
(4S)-4-(3-methylphenyl)-1-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione
CID 95706080
(4S)-1-propan-2-yl-4-quinoxalin-6-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione
CID 95388593
(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-(1,3-benzodioxol-5-yl)-1-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione
CID 95389030
(4R)-1-propan-2-yl-4-(2,3,4-trifluorophenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione
CID 95390039
methyl 4-(1-cyclohexyl-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl)benzoate
CID 169419411
methyl 4-(6-methyl-3-oxo-1-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-4-yl)benzoate
CID 56761570
(4S)-4-(5-phenylfuran-2-yl)-1-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione
CID 95388677
methyl 4-[(4R)-1-(4-methylphenyl)-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoate
CID 136833577
(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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4S)-3,6-dioxo-1-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-4-yl]benzoate?
The IUPAC name of methyl 4-[(4S)-3,6-dioxo-1-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-4-yl]benzoate (CID 95390141) is methyl 4-[(4S)-3,6-dioxo-1-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-4-yl]benzoate.
What is the SMILES notation for methyl 4-[(4S)-3,6-dioxo-1-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-4-yl]benzoate?
The canonical SMILES for methyl 4-[(4S)-3,6-dioxo-1-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-4-yl]benzoate is COC(=O)c1ccc([C@@H]2CC(=O)Nc3c2c(=O)[nH]n3C(C)C)cc1.
What is the InChIKey of methyl 4-[(4S)-3,6-dioxo-1-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-4-yl]benzoate?
The InChIKey is LHKRCKYTYZGIKW-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H19N3O4/c1-9(2)20-15-14(16(22)19-20)12(8-13(21)18-15)10-4-6-11(7-5-10)17(23)24-3/h4-7,9,12H,8H2,1-3H3,(H,18,21)(H,19,22)/t12-/m0/s1.
What are the key properties of methyl 4-[(4S)-3,6-dioxo-1-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-4-yl]benzoate?
methyl 4-[(4S)-3,6-dioxo-1-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-4-yl]benzoate has a molecular weight of 329.36 g/mol, XLogP of 2.02, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4S)-3,6-dioxo-1-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-4-yl]benzoate is sourced from PubChem (CID 95390141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).