2-[6-(trifluoromethyl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid

C13H14F3N3O2 — CID 102892389

About 2-[6-(trifluoromethyl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid

2-[6-(trifluoromethyl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (PubChem CID 102892389) has the molecular formula C13H14F3N3O2 and a molecular weight of 301.27 g/mol. Its IUPAC name is 2-[6-(trifluoromethyl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[6-(trifluoromethyl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
• PubChem CID: 102892389
• Molecular Formula: C13H14F3N3O2
• Molecular Weight: 301.27 g/mol
• Exact Mass: 301.10
• IUPAC Name: 2-[6-(trifluoromethyl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
• SMILES: O=C(O)C1C2CCCC2CN1c1ccc(C(F)(F)F)nn1
• InChI: InChI=1S/C13H14F3N3O2/c14-13(15,16)9-4-5-10(18-17-9)19-6-7-2-1-3-8(7)11(19)12(20)21/h4-5,7-8,11H,1-3,6H2,(H,20,21)
• InChIKey: MNJRROLWMCXZLQ-UHFFFAOYSA-N
• XLogP: 2.18
• TPSA: 66.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	301.27
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[6-(trifluoromethyl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?

The IUPAC name of 2-[6-(trifluoromethyl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (CID 102892389) is 2-[6-(trifluoromethyl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.

What is the SMILES notation for 2-[6-(trifluoromethyl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?

The canonical SMILES for 2-[6-(trifluoromethyl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is O=C(O)C1C2CCCC2CN1c1ccc(C(F)(F)F)nn1.

What is the InChIKey of 2-[6-(trifluoromethyl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?

The InChIKey is MNJRROLWMCXZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O2/c14-13(15,16)9-4-5-10(18-17-9)19-6-7-2-1-3-8(7)11(19)12(20)21/h4-5,7-8,11H,1-3,6H2,(H,20,21).

What are the key properties of 2-[6-(trifluoromethyl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?

2-[6-(trifluoromethyl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid has a molecular weight of 301.27 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(trifluoromethyl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 102892389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).