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

C21H16F5N7O2 — CID 118085618

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

2-(3,4-difluorophenyl)-3-N-hydrazinylidene-5-N-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide (PubChem CID 118085618) has the molecular formula C21H16F5N7O2 and a molecular weight of 493.40 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)-3-N-hydrazinylidene-5-N-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 2-(3,4-difluorophenyl)-3-N-hydrazinylidene-5-N-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
• PubChem CID: 118085618
• Molecular Formula: C21H16F5N7O2
• Molecular Weight: 493.40 g/mol
• Exact Mass: 493.13
• IUPAC Name: 2-(3,4-difluorophenyl)-3-N-hydrazinylidene-5-N-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
• SMILES: N/N=N/C(=O)c1c(-c2ccc(F)c(F)c2)nn2c1CN(C(=O)Nc1ccc(C(F)(F)F)cc1)CC2
• InChI: InChI=1S/C21H16F5N7O2/c22-14-6-1-11(9-15(14)23)18-17(19(34)29-31-27)16-10-32(7-8-33(16)30-18)20(35)28-13-4-2-12(3-5-13)21(24,25)26/h1-6,9H,7-8,10H2,(H,28,35)(H2,27,29,34)
• InChIKey: GAVGEVCNDFTZKR-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 117.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.40
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-(3,4-difluorophenyl)-3-N-hydrazinylidene-5-N-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide (CID 118085618) is 2-(3,4-difluorophenyl)-3-N-hydrazinylidene-5-N-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide.

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

The canonical SMILES for 2-(3,4-difluorophenyl)-3-N-hydrazinylidene-5-N-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide is N/N=N/C(=O)c1c(-c2ccc(F)c(F)c2)nn2c1CN(C(=O)Nc1ccc(C(F)(F)F)cc1)CC2.

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

The InChIKey is GAVGEVCNDFTZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F5N7O2/c22-14-6-1-11(9-15(14)23)18-17(19(34)29-31-27)16-10-32(7-8-33(16)30-18)20(35)28-13-4-2-12(3-5-13)21(24,25)26/h1-6,9H,7-8,10H2,(H,28,35)(H2,27,29,34).

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

2-(3,4-difluorophenyl)-3-N-hydrazinylidene-5-N-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide has a molecular weight of 493.40 g/mol, XLogP of 4.36, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-difluorophenyl)-3-N-hydrazinylidene-5-N-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide is sourced from PubChem (CID 118085618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).