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

C19H23N3O4 — CID 95388829

IUPAC(4R)-1-cyclohexyl-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]n3C2CCCCC2)ccc1O
InChIInChI=1S/C19H23N3O4/c1-26-15-9-11(7-8-14(15)23)13-10-16(24)20-18-17(13)19(25)21-22(18)12-5-3-2-4-6-12/h7-9,12-13,23H,2-6,10H2,1H3,(H,20,24)(H,21,25)/t13-/m1/s1
InChIKeyLZEJMOMYZAIXQP-CYBMUJFWSA-N
MW357.41 g/mol
LogP2.87
Rot. Bonds3

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

(4R)-1-cyclohexyl-4-(4-hydroxy-3-methoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione (PubChem CID 95388829) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is (4R)-1-cyclohexyl-4-(4-hydroxy-3-methoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione.

Molecular Properties

Compound Name(4R)-1-cyclohexyl-4-(4-hydroxy-3-methoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione
PubChem CID95388829
Molecular FormulaC19H23N3O4
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC Name(4R)-1-cyclohexyl-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]n3C2CCCCC2)ccc1O
InChIInChI=1S/C19H23N3O4/c1-26-15-9-11(7-8-14(15)23)13-10-16(24)20-18-17(13)19(25)21-22(18)12-5-3-2-4-6-12/h7-9,12-13,23H,2-6,10H2,1H3,(H,20,24)(H,21,25)/t13-/m1/s1
InChIKeyLZEJMOMYZAIXQP-CYBMUJFWSA-N
XLogP2.87
TPSA96.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4R)-1-cyclohexyl-4-(4-hydroxy-3-methoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione?
The IUPAC name of (4R)-1-cyclohexyl-4-(4-hydroxy-3-methoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione (CID 95388829) is (4R)-1-cyclohexyl-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-cyclohexyl-4-(4-hydroxy-3-methoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione?
The canonical SMILES for (4R)-1-cyclohexyl-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]n3C2CCCCC2)ccc1O.
What is the InChIKey of (4R)-1-cyclohexyl-4-(4-hydroxy-3-methoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione?
The InChIKey is LZEJMOMYZAIXQP-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H23N3O4/c1-26-15-9-11(7-8-14(15)23)13-10-16(24)20-18-17(13)19(25)21-22(18)12-5-3-2-4-6-12/h7-9,12-13,23H,2-6,10H2,1H3,(H,20,24)(H,21,25)/t13-/m1/s1.
What are the key properties of (4R)-1-cyclohexyl-4-(4-hydroxy-3-methoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione?
(4R)-1-cyclohexyl-4-(4-hydroxy-3-methoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione has a molecular weight of 357.41 g/mol, XLogP of 2.87, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-cyclohexyl-4-(4-hydroxy-3-methoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione is sourced from PubChem (CID 95388829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).