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

C16H17N3O4 — CID 95389030

IUPAC(4S)-4-(1,3-benzodioxol-5-yl)-1-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione
SMILESCC(C)n1[nH]c(=O)c2c1NC(=O)C[C@H]2c1ccc2c(c1)OCO2
InChIInChI=1S/C16H17N3O4/c1-8(2)19-15-14(16(21)18-19)10(6-13(20)17-15)9-3-4-11-12(5-9)23-7-22-11/h3-5,8,10H,6-7H2,1-2H3,(H,17,20)(H,18,21)/t10-/m0/s1
InChIKeyNXZOIUROQDQVLV-JTQLQIEISA-N
MW315.33 g/mol
LogP1.96
Rot. Bonds2

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

(4S)-4-(1,3-benzodioxol-5-yl)-1-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione (PubChem CID 95389030) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is (4S)-4-(1,3-benzodioxol-5-yl)-1-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione.

Molecular Properties

Compound Name(4S)-4-(1,3-benzodioxol-5-yl)-1-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione
PubChem CID95389030
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC Name(4S)-4-(1,3-benzodioxol-5-yl)-1-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione
SMILESCC(C)n1[nH]c(=O)c2c1NC(=O)C[C@H]2c1ccc2c(c1)OCO2
InChIInChI=1S/C16H17N3O4/c1-8(2)19-15-14(16(21)18-19)10(6-13(20)17-15)9-3-4-11-12(5-9)23-7-22-11/h3-5,8,10H,6-7H2,1-2H3,(H,17,20)(H,18,21)/t10-/m0/s1
InChIKeyNXZOIUROQDQVLV-JTQLQIEISA-N
XLogP1.96
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(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)-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
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)-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
(4S)-4-(1,3-benzodioxol-5-yl)-1-(3,5-dimethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136920126
(4R)-1-propan-2-yl-4-(2,3,4-trifluorophenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione
CID 95390039
(5R)-2-amino-5-(1,3-benzodioxol-5-yl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135622810
1-butyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 169411356
(4R)-4-[5-(2,4-dichlorophenyl)furan-2-yl]-1-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione
CID 95390781

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(1,3-benzodioxol-5-yl)-1-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione?
The IUPAC name of (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) is (4S)-4-(1,3-benzodioxol-5-yl)-1-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione.
What is the SMILES notation for (4S)-4-(1,3-benzodioxol-5-yl)-1-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione?
The canonical SMILES for (4S)-4-(1,3-benzodioxol-5-yl)-1-propan-2-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]2c1ccc2c(c1)OCO2.
What is the InChIKey of (4S)-4-(1,3-benzodioxol-5-yl)-1-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione?
The InChIKey is NXZOIUROQDQVLV-JTQLQIEISA-N. The full InChI is InChI=1S/C16H17N3O4/c1-8(2)19-15-14(16(21)18-19)10(6-13(20)17-15)9-3-4-11-12(5-9)23-7-22-11/h3-5,8,10H,6-7H2,1-2H3,(H,17,20)(H,18,21)/t10-/m0/s1.
What are the key properties of (4S)-4-(1,3-benzodioxol-5-yl)-1-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione?
(4S)-4-(1,3-benzodioxol-5-yl)-1-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione has a molecular weight of 315.33 g/mol, XLogP of 1.96, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(1,3-benzodioxol-5-yl)-1-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione is sourced from PubChem (CID 95389030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).