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

C16H19N3O3 — CID 95389911

IUPAC(4R)-4-(3-methoxyphenyl)-1-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione
SMILESCOc1cccc([C@H]2CC(=O)Nc3c2c(=O)[nH]n3C(C)C)c1
InChIInChI=1S/C16H19N3O3/c1-9(2)19-15-14(16(21)18-19)12(8-13(20)17-15)10-5-4-6-11(7-10)22-3/h4-7,9,12H,8H2,1-3H3,(H,17,20)(H,18,21)/t12-/m1/s1
InChIKeyKTLYDUOFQYUYQB-GFCCVEGCSA-N
MW301.35 g/mol
LogP2.24
Rot. Bonds3

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

(4R)-4-(3-methoxyphenyl)-1-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione (PubChem CID 95389911) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is (4R)-4-(3-methoxyphenyl)-1-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione.

Molecular Properties

Compound Name(4R)-4-(3-methoxyphenyl)-1-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione
PubChem CID95389911
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Name(4R)-4-(3-methoxyphenyl)-1-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione
SMILESCOc1cccc([C@H]2CC(=O)Nc3c2c(=O)[nH]n3C(C)C)c1
InChIInChI=1S/C16H19N3O3/c1-9(2)19-15-14(16(21)18-19)12(8-13(20)17-15)10-5-4-6-11(7-10)22-3/h4-7,9,12H,8H2,1-3H3,(H,17,20)(H,18,21)/t12-/m1/s1
InChIKeyKTLYDUOFQYUYQB-GFCCVEGCSA-N
XLogP2.24
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-(3-methoxyphenyl)-1-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione?
The IUPAC name of (4R)-4-(3-methoxyphenyl)-1-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione (CID 95389911) is (4R)-4-(3-methoxyphenyl)-1-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione.
What is the SMILES notation for (4R)-4-(3-methoxyphenyl)-1-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione?
The canonical SMILES for (4R)-4-(3-methoxyphenyl)-1-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione is COc1cccc([C@H]2CC(=O)Nc3c2c(=O)[nH]n3C(C)C)c1.
What is the InChIKey of (4R)-4-(3-methoxyphenyl)-1-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione?
The InChIKey is KTLYDUOFQYUYQB-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-9(2)19-15-14(16(21)18-19)12(8-13(20)17-15)10-5-4-6-11(7-10)22-3/h4-7,9,12H,8H2,1-3H3,(H,17,20)(H,18,21)/t12-/m1/s1.
What are the key properties of (4R)-4-(3-methoxyphenyl)-1-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione?
(4R)-4-(3-methoxyphenyl)-1-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione has a molecular weight of 301.35 g/mol, XLogP of 2.24, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(3-methoxyphenyl)-1-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione is sourced from PubChem (CID 95389911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).