(5S,5aS,9aR)-5-(3,4-dimethoxyphenyl)-2,3,5,5a,7,8,9,9a-octahydropyrazolo[1,2-a]indazole-1,6-dione

C18H22N2O4 — CID 135005821

IUPAC(5S,5aS,9aR)-5-(3,4-dimethoxyphenyl)-2,3,5,5a,7,8,9,9a-octahydropyrazolo[1,2-a]indazole-1,6-dione
SMILESCOc1ccc([C@@H]2[C@H]3C(=O)CCC[C@H]3N3C(=O)CCN23)cc1OC
InChIInChI=1S/C18H22N2O4/c1-23-14-7-6-11(10-15(14)24-2)18-17-12(4-3-5-13(17)21)20-16(22)8-9-19(18)20/h6-7,10,12,17-18H,3-5,8-9H2,1-2H3/t12-,17-,18-/m1/s1
InChIKeySCHWPNAWWJLQGO-NXOUGTEYSA-N
MW330.38 g/mol
LogP1.95
Rot. Bonds3

About (5S,5aS,9aR)-5-(3,4-dimethoxyphenyl)-2,3,5,5a,7,8,9,9a-octahydropyrazolo[1,2-a]indazole-1,6-dione

(5S,5aS,9aR)-5-(3,4-dimethoxyphenyl)-2,3,5,5a,7,8,9,9a-octahydropyrazolo[1,2-a]indazole-1,6-dione (PubChem CID 135005821) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is (5S,5aS,9aR)-5-(3,4-dimethoxyphenyl)-2,3,5,5a,7,8,9,9a-octahydropyrazolo[1,2-a]indazole-1,6-dione.

Molecular Properties

Compound Name(5S,5aS,9aR)-5-(3,4-dimethoxyphenyl)-2,3,5,5a,7,8,9,9a-octahydropyrazolo[1,2-a]indazole-1,6-dione
PubChem CID135005821
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name(5S,5aS,9aR)-5-(3,4-dimethoxyphenyl)-2,3,5,5a,7,8,9,9a-octahydropyrazolo[1,2-a]indazole-1,6-dione
SMILESCOc1ccc([C@@H]2[C@H]3C(=O)CCC[C@H]3N3C(=O)CCN23)cc1OC
InChIInChI=1S/C18H22N2O4/c1-23-14-7-6-11(10-15(14)24-2)18-17-12(4-3-5-13(17)21)20-16(22)8-9-19(18)20/h6-7,10,12,17-18H,3-5,8-9H2,1-2H3/t12-,17-,18-/m1/s1
InChIKeySCHWPNAWWJLQGO-NXOUGTEYSA-N
XLogP1.95
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (5S,5aS,9aR)-5-(3,4-dimethoxyphenyl)-2,3,5,5a,7,8,9,9a-octahydropyrazolo[1,2-a]indazole-1,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5S,5aS,9aR)-5-(3,4-dimethoxyphenyl)-2,3,5,5a,7,8,9,9a-octahydropyrazolo[1,2-a]indazole-1,6-dione?
The IUPAC name of (5S,5aS,9aR)-5-(3,4-dimethoxyphenyl)-2,3,5,5a,7,8,9,9a-octahydropyrazolo[1,2-a]indazole-1,6-dione (CID 135005821) is (5S,5aS,9aR)-5-(3,4-dimethoxyphenyl)-2,3,5,5a,7,8,9,9a-octahydropyrazolo[1,2-a]indazole-1,6-dione.
What is the SMILES notation for (5S,5aS,9aR)-5-(3,4-dimethoxyphenyl)-2,3,5,5a,7,8,9,9a-octahydropyrazolo[1,2-a]indazole-1,6-dione?
The canonical SMILES for (5S,5aS,9aR)-5-(3,4-dimethoxyphenyl)-2,3,5,5a,7,8,9,9a-octahydropyrazolo[1,2-a]indazole-1,6-dione is COc1ccc([C@@H]2[C@H]3C(=O)CCC[C@H]3N3C(=O)CCN23)cc1OC.
What is the InChIKey of (5S,5aS,9aR)-5-(3,4-dimethoxyphenyl)-2,3,5,5a,7,8,9,9a-octahydropyrazolo[1,2-a]indazole-1,6-dione?
The InChIKey is SCHWPNAWWJLQGO-NXOUGTEYSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-23-14-7-6-11(10-15(14)24-2)18-17-12(4-3-5-13(17)21)20-16(22)8-9-19(18)20/h6-7,10,12,17-18H,3-5,8-9H2,1-2H3/t12-,17-,18-/m1/s1.
What are the key properties of (5S,5aS,9aR)-5-(3,4-dimethoxyphenyl)-2,3,5,5a,7,8,9,9a-octahydropyrazolo[1,2-a]indazole-1,6-dione?
(5S,5aS,9aR)-5-(3,4-dimethoxyphenyl)-2,3,5,5a,7,8,9,9a-octahydropyrazolo[1,2-a]indazole-1,6-dione has a molecular weight of 330.38 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,5aS,9aR)-5-(3,4-dimethoxyphenyl)-2,3,5,5a,7,8,9,9a-octahydropyrazolo[1,2-a]indazole-1,6-dione is sourced from PubChem (CID 135005821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).