(3aS,6aR)-2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-5-[[5-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole

C25H33N5 — CID 165102295

About (3aS,6aR)-2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-5-[[5-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole

(3aS,6aR)-2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-5-[[5-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (PubChem CID 165102295) has the molecular formula C25H33N5 and a molecular weight of 403.57 g/mol. Its IUPAC name is (3aS,6aR)-2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-5-[[5-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.

Molecular Properties

• Compound Name: (3aS,6aR)-2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-5-[[5-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
• PubChem CID: 165102295
• Molecular Formula: C25H33N5
• Molecular Weight: 403.57 g/mol
• Exact Mass: 403.27
• IUPAC Name: (3aS,6aR)-2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-5-[[5-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
• SMILES: Cc1nn(C)cc1-c1cnc(CC2C[C@@H]3CN(CC4CC5C=CC4C5)C[C@@H]3C2)cn1
• InChI: InChI=1S/C25H33N5/c1-16-24(15-29(2)28-16)25-11-26-23(10-27-25)9-18-7-21-13-30(14-22(21)8-18)12-20-6-17-3-4-19(20)5-17/h3-4,10-11,15,17-22H,5-9,12-14H2,1-2H3/t17?,18?,19?,20?,21-,22+
• InChIKey: YNOYDGJJMJOXPL-JSTQWBQJSA-N
• XLogP: 3.90
• TPSA: 46.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.57
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-5-[[5-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?

The IUPAC name of (3aS,6aR)-2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-5-[[5-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (CID 165102295) is (3aS,6aR)-2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-5-[[5-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.

What is the SMILES notation for (3aS,6aR)-2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-5-[[5-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?

The canonical SMILES for (3aS,6aR)-2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-5-[[5-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is Cc1nn(C)cc1-c1cnc(CC2C[C@@H]3CN(CC4CC5C=CC4C5)C[C@@H]3C2)cn1.

What is the InChIKey of (3aS,6aR)-2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-5-[[5-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?

The InChIKey is YNOYDGJJMJOXPL-JSTQWBQJSA-N. The full InChI is InChI=1S/C25H33N5/c1-16-24(15-29(2)28-16)25-11-26-23(10-27-25)9-18-7-21-13-30(14-22(21)8-18)12-20-6-17-3-4-19(20)5-17/h3-4,10-11,15,17-22H,5-9,12-14H2,1-2H3/t17?,18?,19?,20?,21-,22+.

What are the key properties of (3aS,6aR)-2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-5-[[5-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?

(3aS,6aR)-2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-5-[[5-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole has a molecular weight of 403.57 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6aR)-2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-5-[[5-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is sourced from PubChem (CID 165102295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).