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

C15H14F3N3O2 — CID 95390039

IUPAC(4R)-1-propan-2-yl-4-(2,3,4-trifluorophenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione
SMILESCC(C)n1[nH]c(=O)c2c1NC(=O)C[C@H]2c1ccc(F)c(F)c1F
InChIInChI=1S/C15H14F3N3O2/c1-6(2)21-14-11(15(23)20-21)8(5-10(22)19-14)7-3-4-9(16)13(18)12(7)17/h3-4,6,8H,5H2,1-2H3,(H,19,22)(H,20,23)/t8-/m0/s1
InChIKeyDTOIZCNPJDHJGY-QMMMGPOBSA-N
MW325.29 g/mol
LogP2.65
Rot. Bonds2

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

(4R)-1-propan-2-yl-4-(2,3,4-trifluorophenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione (PubChem CID 95390039) has the molecular formula C15H14F3N3O2 and a molecular weight of 325.29 g/mol. Its IUPAC name is (4R)-1-propan-2-yl-4-(2,3,4-trifluorophenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione.

Molecular Properties

Compound Name(4R)-1-propan-2-yl-4-(2,3,4-trifluorophenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione
PubChem CID95390039
Molecular FormulaC15H14F3N3O2
Molecular Weight325.29 g/mol
Exact Mass325.10
IUPAC Name(4R)-1-propan-2-yl-4-(2,3,4-trifluorophenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione
SMILESCC(C)n1[nH]c(=O)c2c1NC(=O)C[C@H]2c1ccc(F)c(F)c1F
InChIInChI=1S/C15H14F3N3O2/c1-6(2)21-14-11(15(23)20-21)8(5-10(22)19-14)7-3-4-9(16)13(18)12(7)17/h3-4,6,8H,5H2,1-2H3,(H,19,22)(H,20,23)/t8-/m0/s1
InChIKeyDTOIZCNPJDHJGY-QMMMGPOBSA-N
XLogP2.65
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.29
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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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)-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
(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
(4R)-4-(1-ethyl-5-methylpyrazol-4-yl)-1-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione
CID 95389300
methyl 4-[(4S)-3,6-dioxo-1-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-4-yl]benzoate
CID 95390141
(4S)-4-(3-chloro-4-hydroxyphenyl)-1-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione
CID 95390219
(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
(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

Frequently Asked Questions

What is the IUPAC name of (4R)-1-propan-2-yl-4-(2,3,4-trifluorophenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione?
The IUPAC name of (4R)-1-propan-2-yl-4-(2,3,4-trifluorophenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione (CID 95390039) is (4R)-1-propan-2-yl-4-(2,3,4-trifluorophenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione.
What is the SMILES notation for (4R)-1-propan-2-yl-4-(2,3,4-trifluorophenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione?
The canonical SMILES for (4R)-1-propan-2-yl-4-(2,3,4-trifluorophenyl)-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(F)c(F)c1F.
What is the InChIKey of (4R)-1-propan-2-yl-4-(2,3,4-trifluorophenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione?
The InChIKey is DTOIZCNPJDHJGY-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H14F3N3O2/c1-6(2)21-14-11(15(23)20-21)8(5-10(22)19-14)7-3-4-9(16)13(18)12(7)17/h3-4,6,8H,5H2,1-2H3,(H,19,22)(H,20,23)/t8-/m0/s1.
What are the key properties of (4R)-1-propan-2-yl-4-(2,3,4-trifluorophenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione?
(4R)-1-propan-2-yl-4-(2,3,4-trifluorophenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione has a molecular weight of 325.29 g/mol, XLogP of 2.65, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-propan-2-yl-4-(2,3,4-trifluorophenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione is sourced from PubChem (CID 95390039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).