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

C15H16ClN3O3 — CID 95390219

IUPAC(4S)-4-(3-chloro-4-hydroxyphenyl)-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]2c1ccc(O)c(Cl)c1
InChIInChI=1S/C15H16ClN3O3/c1-7(2)19-14-13(15(22)18-19)9(6-12(21)17-14)8-3-4-11(20)10(16)5-8/h3-5,7,9,20H,6H2,1-2H3,(H,17,21)(H,18,22)/t9-/m0/s1
InChIKeyYSLZGGQZCGOOCO-VIFPVBQESA-N
MW321.76 g/mol
LogP2.59
Rot. Bonds2

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

(4S)-4-(3-chloro-4-hydroxyphenyl)-1-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione (PubChem CID 95390219) has the molecular formula C15H16ClN3O3 and a molecular weight of 321.76 g/mol. Its IUPAC name is (4S)-4-(3-chloro-4-hydroxyphenyl)-1-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione.

Molecular Properties

Compound Name(4S)-4-(3-chloro-4-hydroxyphenyl)-1-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione
PubChem CID95390219
Molecular FormulaC15H16ClN3O3
Molecular Weight321.76 g/mol
Exact Mass321.09
IUPAC Name(4S)-4-(3-chloro-4-hydroxyphenyl)-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]2c1ccc(O)c(Cl)c1
InChIInChI=1S/C15H16ClN3O3/c1-7(2)19-14-13(15(22)18-19)9(6-12(21)17-14)8-3-4-11(20)10(16)5-8/h3-5,7,9,20H,6H2,1-2H3,(H,17,21)(H,18,22)/t9-/m0/s1
InChIKeyYSLZGGQZCGOOCO-VIFPVBQESA-N
XLogP2.59
TPSA87.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.76
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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-methylphenyl)-1-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione
CID 95706080
(4R)-1-propan-2-yl-4-quinoxalin-6-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione
CID 95388594
(4S)-1-propan-2-yl-4-quinoxalin-6-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione
CID 95388593
(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)-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
(4R)-1-propan-2-yl-4-(2,3,4-trifluorophenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione
CID 95390039
4-(3-chloro-4-hydroxyphenyl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135632846
(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-(5-phenylfuran-2-yl)-1-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione
CID 95388677
4-(3-chloro-4-hydroxyphenyl)-3-methyl-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135658489

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(3-chloro-4-hydroxyphenyl)-1-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione?
The IUPAC name of (4S)-4-(3-chloro-4-hydroxyphenyl)-1-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione (CID 95390219) is (4S)-4-(3-chloro-4-hydroxyphenyl)-1-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione.
What is the SMILES notation for (4S)-4-(3-chloro-4-hydroxyphenyl)-1-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione?
The canonical SMILES for (4S)-4-(3-chloro-4-hydroxyphenyl)-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]2c1ccc(O)c(Cl)c1.
What is the InChIKey of (4S)-4-(3-chloro-4-hydroxyphenyl)-1-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione?
The InChIKey is YSLZGGQZCGOOCO-VIFPVBQESA-N. The full InChI is InChI=1S/C15H16ClN3O3/c1-7(2)19-14-13(15(22)18-19)9(6-12(21)17-14)8-3-4-11(20)10(16)5-8/h3-5,7,9,20H,6H2,1-2H3,(H,17,21)(H,18,22)/t9-/m0/s1.
What are the key properties of (4S)-4-(3-chloro-4-hydroxyphenyl)-1-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione?
(4S)-4-(3-chloro-4-hydroxyphenyl)-1-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione has a molecular weight of 321.76 g/mol, XLogP of 2.59, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(3-chloro-4-hydroxyphenyl)-1-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione is sourced from PubChem (CID 95390219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).