3-(4-fluorophenyl)-2,3,3a,4,5,6-hexahydrocyclopenta[c]pyrazole

C₁₂H₁₃FN₂ — CID 155512681

About 3-(4-fluorophenyl)-2,3,3a,4,5,6-hexahydrocyclopenta[c]pyrazole

3-(4-fluorophenyl)-2,3,3a,4,5,6-hexahydrocyclopenta[c]pyrazole (PubChem CID 155512681) has the molecular formula C₁₂H₁₃FN₂ and a molecular weight of 204.25 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-2,3,3a,4,5,6-hexahydrocyclopenta[c]pyrazole.

Molecular Properties

• Compound Name: 3-(4-fluorophenyl)-2,3,3a,4,5,6-hexahydrocyclopenta[c]pyrazole
• PubChem CID: 155512681
• Molecular Formula: C₁₂H₁₃FN₂
• Molecular Weight: 204.25 g/mol
• Exact Mass: 204.11
• IUPAC Name: 3-(4-fluorophenyl)-2,3,3a,4,5,6-hexahydrocyclopenta[c]pyrazole
• SMILES: Fc1ccc(C2NN=C3CCCC32)cc1
• InChI: InChI=1S/C12H13FN2/c13-9-6-4-8(5-7-9)12-10-2-1-3-11(10)14-15-12/h4-7,10,12,15H,1-3H2
• InChIKey: CDONTVCPPIMHIW-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 24.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 15
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	204.25
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-2,3,3a,4,5,6-hexahydrocyclopenta[c]pyrazole?

The IUPAC name of 3-(4-fluorophenyl)-2,3,3a,4,5,6-hexahydrocyclopenta[c]pyrazole (CID 155512681) is 3-(4-fluorophenyl)-2,3,3a,4,5,6-hexahydrocyclopenta[c]pyrazole.

What is the SMILES notation for 3-(4-fluorophenyl)-2,3,3a,4,5,6-hexahydrocyclopenta[c]pyrazole?

The canonical SMILES for 3-(4-fluorophenyl)-2,3,3a,4,5,6-hexahydrocyclopenta[c]pyrazole is Fc1ccc(C2NN=C3CCCC32)cc1.

What is the InChIKey of 3-(4-fluorophenyl)-2,3,3a,4,5,6-hexahydrocyclopenta[c]pyrazole?

The InChIKey is CDONTVCPPIMHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2/c13-9-6-4-8(5-7-9)12-10-2-1-3-11(10)14-15-12/h4-7,10,12,15H,1-3H2.

What are the key properties of 3-(4-fluorophenyl)-2,3,3a,4,5,6-hexahydrocyclopenta[c]pyrazole?

3-(4-fluorophenyl)-2,3,3a,4,5,6-hexahydrocyclopenta[c]pyrazole has a molecular weight of 204.25 g/mol, XLogP of 2.63, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-fluorophenyl)-2,3,3a,4,5,6-hexahydrocyclopenta[c]pyrazole is sourced from PubChem (CID 155512681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155512681 — identifiers, structure, computed properties (public domain)

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