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

C14H21N3O3 — CID 97264242

IUPAC(4S)-1-(oxan-4-yl)-4-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione
SMILESCC(C)[C@@H]1CC(=O)Nc2c1c(=O)[nH]n2C1CCOCC1
InChIInChI=1S/C14H21N3O3/c1-8(2)10-7-11(18)15-13-12(10)14(19)16-17(13)9-3-5-20-6-4-9/h8-10H,3-7H2,1-2H3,(H,15,18)(H,16,19)/t10-/m0/s1
InChIKeyAUVQXDWWTUPDAY-JTQLQIEISA-N
MW279.34 g/mol
LogP1.61
Rot. Bonds2

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

(4S)-1-(oxan-4-yl)-4-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione (PubChem CID 97264242) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is (4S)-1-(oxan-4-yl)-4-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione.

Molecular Properties

Compound Name(4S)-1-(oxan-4-yl)-4-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione
PubChem CID97264242
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name(4S)-1-(oxan-4-yl)-4-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione
SMILESCC(C)[C@@H]1CC(=O)Nc2c1c(=O)[nH]n2C1CCOCC1
InChIInChI=1S/C14H21N3O3/c1-8(2)10-7-11(18)15-13-12(10)14(19)16-17(13)9-3-5-20-6-4-9/h8-10H,3-7H2,1-2H3,(H,15,18)(H,16,19)/t10-/m0/s1
InChIKeyAUVQXDWWTUPDAY-JTQLQIEISA-N
XLogP1.61
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-1-(oxan-4-yl)-4-(2-oxo-1H-pyridin-3-yl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione
CID 97265132
(4R)-1-cycloheptyl-4-(2-methylpropyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione
CID 95390635
4-(3,4-dimethoxyphenyl)-1-(oxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 71704823
4-(2-methoxyphenyl)-1-(oxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 71702472
(4S)-6-methyl-1-(oxan-4-yl)-4-propan-2-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 97267011
(4R)-4-(3-chloro-4-fluorophenyl)-1-(oxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 97426078
(4S)-4-(2,4-dichlorophenyl)-1-(oxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 97426396
4-(3-hydroxy-4-methoxyphenyl)-1-(oxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 71828692
1-cycloheptyl-4-(1-methylpyrazol-4-yl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione
CID 53369967
(4S)-4-(4-hydroxy-3-methoxyphenyl)-1-(oxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 97426585
1-cyclohexyl-4-[4-(4-methylpiperazin-1-yl)phenyl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione
CID 169416726
(4S)-1-cyclopentyl-4-(4-fluorophenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione
CID 95706177

Frequently Asked Questions

What is the IUPAC name of (4S)-1-(oxan-4-yl)-4-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione?
The IUPAC name of (4S)-1-(oxan-4-yl)-4-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione (CID 97264242) is (4S)-1-(oxan-4-yl)-4-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione.
What is the SMILES notation for (4S)-1-(oxan-4-yl)-4-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione?
The canonical SMILES for (4S)-1-(oxan-4-yl)-4-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione is CC(C)[C@@H]1CC(=O)Nc2c1c(=O)[nH]n2C1CCOCC1.
What is the InChIKey of (4S)-1-(oxan-4-yl)-4-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione?
The InChIKey is AUVQXDWWTUPDAY-JTQLQIEISA-N. The full InChI is InChI=1S/C14H21N3O3/c1-8(2)10-7-11(18)15-13-12(10)14(19)16-17(13)9-3-5-20-6-4-9/h8-10H,3-7H2,1-2H3,(H,15,18)(H,16,19)/t10-/m0/s1.
What are the key properties of (4S)-1-(oxan-4-yl)-4-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione?
(4S)-1-(oxan-4-yl)-4-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione has a molecular weight of 279.34 g/mol, XLogP of 1.61, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-(oxan-4-yl)-4-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione is sourced from PubChem (CID 97264242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).