3-N-[3,5-bis(trifluoromethyl)phenyl]-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide

C22H16F7N5O2 — CID 118060741

About 3-N-[3,5-bis(trifluoromethyl)phenyl]-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide

3-N-[3,5-bis(trifluoromethyl)phenyl]-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide (PubChem CID 118060741) has the molecular formula C22H16F7N5O2 and a molecular weight of 515.39 g/mol. Its IUPAC name is 3-N-[3,5-bis(trifluoromethyl)phenyl]-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 3-N-[3,5-bis(trifluoromethyl)phenyl]-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
• PubChem CID: 118060741
• Molecular Formula: C22H16F7N5O2
• Molecular Weight: 515.39 g/mol
• Exact Mass: 515.12
• IUPAC Name: 3-N-[3,5-bis(trifluoromethyl)phenyl]-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
• SMILES: NC(=O)N1CCn2nc(-c3cccc(F)c3)c(C(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2C1
• InChI: InChI=1S/C22H16F7N5O2/c23-14-3-1-2-11(6-14)18-17(16-10-33(20(30)36)4-5-34(16)32-18)19(35)31-15-8-12(21(24,25)26)7-13(9-15)22(27,28)29/h1-3,6-9H,4-5,10H2,(H2,30,36)(H,31,35)
• InChIKey: LZPUJXAVKBFSLL-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 93.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.39
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-N-[3,5-bis(trifluoromethyl)phenyl]-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?

The IUPAC name of 3-N-[3,5-bis(trifluoromethyl)phenyl]-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide (CID 118060741) is 3-N-[3,5-bis(trifluoromethyl)phenyl]-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide.

What is the SMILES notation for 3-N-[3,5-bis(trifluoromethyl)phenyl]-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?

The canonical SMILES for 3-N-[3,5-bis(trifluoromethyl)phenyl]-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide is NC(=O)N1CCn2nc(-c3cccc(F)c3)c(C(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2C1.

What is the InChIKey of 3-N-[3,5-bis(trifluoromethyl)phenyl]-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?

The InChIKey is LZPUJXAVKBFSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F7N5O2/c23-14-3-1-2-11(6-14)18-17(16-10-33(20(30)36)4-5-34(16)32-18)19(35)31-15-8-12(21(24,25)26)7-13(9-15)22(27,28)29/h1-3,6-9H,4-5,10H2,(H2,30,36)(H,31,35).

What are the key properties of 3-N-[3,5-bis(trifluoromethyl)phenyl]-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?

3-N-[3,5-bis(trifluoromethyl)phenyl]-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide has a molecular weight of 515.39 g/mol, XLogP of 4.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[3,5-bis(trifluoromethyl)phenyl]-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide is sourced from PubChem (CID 118060741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).