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

C₁₉H₂₀ClF₄N₅O₂ — CID 118061457

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

3-N-tert-butyl-2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide (PubChem CID 118061457) has the molecular formula C₁₉H₂₀ClF₄N₅O₂ and a molecular weight of 461.85 g/mol. Its IUPAC name is 3-N-tert-butyl-2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 3-N-tert-butyl-2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
• PubChem CID: 118061457
• Molecular Formula: C₁₉H₂₀ClF₄N₅O₂
• Molecular Weight: 461.85 g/mol
• Exact Mass: 461.12
• IUPAC Name: 3-N-tert-butyl-2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
• SMILES: CC(C)(C)NC(=O)c1c(-c2ccc(F)c(Cl)c2)nn2c1CN(C(N)=O)C(C(F)(F)F)C2
• InChI: InChI=1S/C19H20ClF4N5O2/c1-18(2,3)26-16(30)14-12-7-28(17(25)31)13(19(22,23)24)8-29(12)27-15(14)9-4-5-11(21)10(20)6-9/h4-6,13H,7-8H2,1-3H3,(H2,25,31)(H,26,30)
• InChIKey: WBYQCPJVVMPGSJ-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 93.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.85
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-N-tert-butyl-2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide (CID 118061457) is 3-N-tert-butyl-2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide.

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

The canonical SMILES for 3-N-tert-butyl-2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide is CC(C)(C)NC(=O)c1c(-c2ccc(F)c(Cl)c2)nn2c1CN(C(N)=O)C(C(F)(F)F)C2.

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

The InChIKey is WBYQCPJVVMPGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClF4N5O2/c1-18(2,3)26-16(30)14-12-7-28(17(25)31)13(19(22,23)24)8-29(12)27-15(14)9-4-5-11(21)10(20)6-9/h4-6,13H,7-8H2,1-3H3,(H2,25,31)(H,26,30).

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

3-N-tert-butyl-2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide has a molecular weight of 461.85 g/mol, XLogP of 3.70, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-tert-butyl-2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide is sourced from PubChem (CID 118061457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118061457 — identifiers, structure, computed properties (public domain)

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