ethyl 1-[6-[3-(6,6-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate

C26H24F3N5O2 — CID 126754129

About ethyl 1-[6-[3-(6,6-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate

ethyl 1-[6-[3-(6,6-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 126754129) has the molecular formula C26H24F3N5O2 and a molecular weight of 495.51 g/mol. Its IUPAC name is ethyl 1-[6-[3-(6,6-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[6-[3-(6,6-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
• PubChem CID: 126754129
• Molecular Formula: C26H24F3N5O2
• Molecular Weight: 495.51 g/mol
• Exact Mass: 495.19
• IUPAC Name: ethyl 1-[6-[3-(6,6-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
• SMILES: CCOC(=O)c1cnn(-c2cccc(-c3cccc(-n4ncc5c4C(C)(C)CC5)c3)n2)c1C(F)(F)F
• InChI: InChI=1S/C26H24F3N5O2/c1-4-36-24(35)19-15-31-34(23(19)26(27,28)29)21-10-6-9-20(32-21)16-7-5-8-18(13-16)33-22-17(14-30-33)11-12-25(22,2)3/h5-10,13-15H,4,11-12H2,1-3H3
• InChIKey: MKNUTFXVZUWPCB-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 74.83 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.51
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-[3-(6,6-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?

The IUPAC name of ethyl 1-[6-[3-(6,6-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate (CID 126754129) is ethyl 1-[6-[3-(6,6-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate.

What is the SMILES notation for ethyl 1-[6-[3-(6,6-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?

The canonical SMILES for ethyl 1-[6-[3-(6,6-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2cccc(-c3cccc(-n4ncc5c4C(C)(C)CC5)c3)n2)c1C(F)(F)F.

What is the InChIKey of ethyl 1-[6-[3-(6,6-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?

The InChIKey is MKNUTFXVZUWPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N5O2/c1-4-36-24(35)19-15-31-34(23(19)26(27,28)29)21-10-6-9-20(32-21)16-7-5-8-18(13-16)33-22-17(14-30-33)11-12-25(22,2)3/h5-10,13-15H,4,11-12H2,1-3H3.

What are the key properties of ethyl 1-[6-[3-(6,6-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?

ethyl 1-[6-[3-(6,6-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 495.51 g/mol, XLogP of 5.54, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[6-[3-(6,6-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 126754129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).