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

C20H24ClN3O3 — CID 95389742

IUPAC(4R)-4-(3-chloro-4-hydroxyphenyl)-1-cyclooctyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione
SMILESO=C1C[C@H](c2ccc(O)c(Cl)c2)c2c(n(C3CCCCCCC3)[nH]c2=O)N1
InChIInChI=1S/C20H24ClN3O3/c21-15-10-12(8-9-16(15)25)14-11-17(26)22-19-18(14)20(27)23-24(19)13-6-4-2-1-3-5-7-13/h8-10,13-14,25H,1-7,11H2,(H,22,26)(H,23,27)/t14-/m1/s1
InChIKeyDRSGLDCIQNWYNF-CQSZACIVSA-N
MW389.88 g/mol
LogP4.29
Rot. Bonds2

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

(4R)-4-(3-chloro-4-hydroxyphenyl)-1-cyclooctyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione (PubChem CID 95389742) has the molecular formula C20H24ClN3O3 and a molecular weight of 389.88 g/mol. Its IUPAC name is (4R)-4-(3-chloro-4-hydroxyphenyl)-1-cyclooctyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione.

Molecular Properties

Compound Name(4R)-4-(3-chloro-4-hydroxyphenyl)-1-cyclooctyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione
PubChem CID95389742
Molecular FormulaC20H24ClN3O3
Molecular Weight389.88 g/mol
Exact Mass389.15
IUPAC Name(4R)-4-(3-chloro-4-hydroxyphenyl)-1-cyclooctyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione
SMILESO=C1C[C@H](c2ccc(O)c(Cl)c2)c2c(n(C3CCCCCCC3)[nH]c2=O)N1
InChIInChI=1S/C20H24ClN3O3/c21-15-10-12(8-9-16(15)25)14-11-17(26)22-19-18(14)20(27)23-24(19)13-6-4-2-1-3-5-7-13/h8-10,13-14,25H,1-7,11H2,(H,22,26)(H,23,27)/t14-/m1/s1
InChIKeyDRSGLDCIQNWYNF-CQSZACIVSA-N
XLogP4.29
TPSA87.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.88
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-(3-chloro-4-hydroxyphenyl)-1-cyclooctyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione?
The IUPAC name of (4R)-4-(3-chloro-4-hydroxyphenyl)-1-cyclooctyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione (CID 95389742) is (4R)-4-(3-chloro-4-hydroxyphenyl)-1-cyclooctyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione.
What is the SMILES notation for (4R)-4-(3-chloro-4-hydroxyphenyl)-1-cyclooctyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione?
The canonical SMILES for (4R)-4-(3-chloro-4-hydroxyphenyl)-1-cyclooctyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione is O=C1C[C@H](c2ccc(O)c(Cl)c2)c2c(n(C3CCCCCCC3)[nH]c2=O)N1.
What is the InChIKey of (4R)-4-(3-chloro-4-hydroxyphenyl)-1-cyclooctyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione?
The InChIKey is DRSGLDCIQNWYNF-CQSZACIVSA-N. The full InChI is InChI=1S/C20H24ClN3O3/c21-15-10-12(8-9-16(15)25)14-11-17(26)22-19-18(14)20(27)23-24(19)13-6-4-2-1-3-5-7-13/h8-10,13-14,25H,1-7,11H2,(H,22,26)(H,23,27)/t14-/m1/s1.
What are the key properties of (4R)-4-(3-chloro-4-hydroxyphenyl)-1-cyclooctyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione?
(4R)-4-(3-chloro-4-hydroxyphenyl)-1-cyclooctyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione has a molecular weight of 389.88 g/mol, XLogP of 4.29, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(3-chloro-4-hydroxyphenyl)-1-cyclooctyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione is sourced from PubChem (CID 95389742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).