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

C18H21N3O3 — CID 95388663

IUPAC(4R)-1-cyclohexyl-4-(3-hydroxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione
SMILESO=C1C[C@H](c2cccc(O)c2)c2c(n(C3CCCCC3)[nH]c2=O)N1
InChIInChI=1S/C18H21N3O3/c22-13-8-4-5-11(9-13)14-10-15(23)19-17-16(14)18(24)20-21(17)12-6-2-1-3-7-12/h4-5,8-9,12,14,22H,1-3,6-7,10H2,(H,19,23)(H,20,24)/t14-/m1/s1
InChIKeyLGIPIRRHOBRVHH-CQSZACIVSA-N
MW327.38 g/mol
LogP2.86
Rot. Bonds2

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

(4R)-1-cyclohexyl-4-(3-hydroxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione (PubChem CID 95388663) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is (4R)-1-cyclohexyl-4-(3-hydroxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione.

Molecular Properties

Compound Name(4R)-1-cyclohexyl-4-(3-hydroxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione
PubChem CID95388663
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name(4R)-1-cyclohexyl-4-(3-hydroxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione
SMILESO=C1C[C@H](c2cccc(O)c2)c2c(n(C3CCCCC3)[nH]c2=O)N1
InChIInChI=1S/C18H21N3O3/c22-13-8-4-5-11(9-13)14-10-15(23)19-17-16(14)18(24)20-21(17)12-6-2-1-3-7-12/h4-5,8-9,12,14,22H,1-3,6-7,10H2,(H,19,23)(H,20,24)/t14-/m1/s1
InChIKeyLGIPIRRHOBRVHH-CQSZACIVSA-N
XLogP2.86
TPSA87.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R)-1-cyclohexyl-4-(3-hydroxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione?
The IUPAC name of (4R)-1-cyclohexyl-4-(3-hydroxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione (CID 95388663) is (4R)-1-cyclohexyl-4-(3-hydroxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione.
What is the SMILES notation for (4R)-1-cyclohexyl-4-(3-hydroxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione?
The canonical SMILES for (4R)-1-cyclohexyl-4-(3-hydroxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione is O=C1C[C@H](c2cccc(O)c2)c2c(n(C3CCCCC3)[nH]c2=O)N1.
What is the InChIKey of (4R)-1-cyclohexyl-4-(3-hydroxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione?
The InChIKey is LGIPIRRHOBRVHH-CQSZACIVSA-N. The full InChI is InChI=1S/C18H21N3O3/c22-13-8-4-5-11(9-13)14-10-15(23)19-17-16(14)18(24)20-21(17)12-6-2-1-3-7-12/h4-5,8-9,12,14,22H,1-3,6-7,10H2,(H,19,23)(H,20,24)/t14-/m1/s1.
What are the key properties of (4R)-1-cyclohexyl-4-(3-hydroxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione?
(4R)-1-cyclohexyl-4-(3-hydroxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione has a molecular weight of 327.38 g/mol, XLogP of 2.86, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-cyclohexyl-4-(3-hydroxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione is sourced from PubChem (CID 95388663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).