4-(3-chloro-4-cyanophenyl)-2-(3,5-dichloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide

C21H14Cl3FN6O2 — CID 122639858

About 4-(3-chloro-4-cyanophenyl)-2-(3,5-dichloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide

4-(3-chloro-4-cyanophenyl)-2-(3,5-dichloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide (PubChem CID 122639858) has the molecular formula C21H14Cl3FN6O2 and a molecular weight of 507.74 g/mol. Its IUPAC name is 4-(3-chloro-4-cyanophenyl)-2-(3,5-dichloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-(3-chloro-4-cyanophenyl)-2-(3,5-dichloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
• PubChem CID: 122639858
• Molecular Formula: C21H14Cl3FN6O2
• Molecular Weight: 507.74 g/mol
• Exact Mass: 506.02
• IUPAC Name: 4-(3-chloro-4-cyanophenyl)-2-(3,5-dichloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
• SMILES: N#Cc1ccc(C2c3c(C(N)=O)c(-c4cc(Cl)c(F)c(Cl)c4)nn3CCN2C(N)=O)cc1Cl
• InChI: InChI=1S/C21H14Cl3FN6O2/c22-12-5-9(1-2-10(12)8-26)18-19-15(20(27)32)17(11-6-13(23)16(25)14(24)7-11)29-31(19)4-3-30(18)21(28)33/h1-2,5-7,18H,3-4H2,(H2,27,32)(H2,28,33)
• InChIKey: JQPSLNRSZUUARF-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 131.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.74
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-(3-chloro-4-cyanophenyl)-2-(3,5-dichloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide (CID 122639858) is 4-(3-chloro-4-cyanophenyl)-2-(3,5-dichloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide.

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

The canonical SMILES for 4-(3-chloro-4-cyanophenyl)-2-(3,5-dichloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide is N#Cc1ccc(C2c3c(C(N)=O)c(-c4cc(Cl)c(F)c(Cl)c4)nn3CCN2C(N)=O)cc1Cl.

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

The InChIKey is JQPSLNRSZUUARF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl3FN6O2/c22-12-5-9(1-2-10(12)8-26)18-19-15(20(27)32)17(11-6-13(23)16(25)14(24)7-11)29-31(19)4-3-30(18)21(28)33/h1-2,5-7,18H,3-4H2,(H2,27,32)(H2,28,33).

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

4-(3-chloro-4-cyanophenyl)-2-(3,5-dichloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide has a molecular weight of 507.74 g/mol, XLogP of 4.10, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-chloro-4-cyanophenyl)-2-(3,5-dichloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide is sourced from PubChem (CID 122639858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).