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

C18H21N3O4 — CID 95388631

IUPAC(4R)-1-cyclopentyl-4-(4-hydroxy-3-methoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione
SMILESCOc1cc([C@H]2CC(=O)Nc3c2c(=O)[nH]n3C2CCCC2)ccc1O
InChIInChI=1S/C18H21N3O4/c1-25-14-8-10(6-7-13(14)22)12-9-15(23)19-17-16(12)18(24)20-21(17)11-4-2-3-5-11/h6-8,11-12,22H,2-5,9H2,1H3,(H,19,23)(H,20,24)/t12-/m1/s1
InChIKeyAJCZPSZVOZTGMI-GFCCVEGCSA-N
MW343.38 g/mol
LogP2.48
Rot. Bonds3

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

(4R)-1-cyclopentyl-4-(4-hydroxy-3-methoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione (PubChem CID 95388631) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is (4R)-1-cyclopentyl-4-(4-hydroxy-3-methoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione.

Molecular Properties

Compound Name(4R)-1-cyclopentyl-4-(4-hydroxy-3-methoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione
PubChem CID95388631
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name(4R)-1-cyclopentyl-4-(4-hydroxy-3-methoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione
SMILESCOc1cc([C@H]2CC(=O)Nc3c2c(=O)[nH]n3C2CCCC2)ccc1O
InChIInChI=1S/C18H21N3O4/c1-25-14-8-10(6-7-13(14)22)12-9-15(23)19-17-16(12)18(24)20-21(17)11-4-2-3-5-11/h6-8,11-12,22H,2-5,9H2,1H3,(H,19,23)(H,20,24)/t12-/m1/s1
InChIKeyAJCZPSZVOZTGMI-GFCCVEGCSA-N
XLogP2.48
TPSA96.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4R)-1-cyclopentyl-4-(4-hydroxy-3-methoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione?
The IUPAC name of (4R)-1-cyclopentyl-4-(4-hydroxy-3-methoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione (CID 95388631) is (4R)-1-cyclopentyl-4-(4-hydroxy-3-methoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione.
What is the SMILES notation for (4R)-1-cyclopentyl-4-(4-hydroxy-3-methoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione?
The canonical SMILES for (4R)-1-cyclopentyl-4-(4-hydroxy-3-methoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione is COc1cc([C@H]2CC(=O)Nc3c2c(=O)[nH]n3C2CCCC2)ccc1O.
What is the InChIKey of (4R)-1-cyclopentyl-4-(4-hydroxy-3-methoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione?
The InChIKey is AJCZPSZVOZTGMI-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-25-14-8-10(6-7-13(14)22)12-9-15(23)19-17-16(12)18(24)20-21(17)11-4-2-3-5-11/h6-8,11-12,22H,2-5,9H2,1H3,(H,19,23)(H,20,24)/t12-/m1/s1.
What are the key properties of (4R)-1-cyclopentyl-4-(4-hydroxy-3-methoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione?
(4R)-1-cyclopentyl-4-(4-hydroxy-3-methoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione has a molecular weight of 343.38 g/mol, XLogP of 2.48, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-cyclopentyl-4-(4-hydroxy-3-methoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione is sourced from PubChem (CID 95388631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).