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

C₂₂H₁₈ClFN₆O₃ — CID 118061910

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

2-(3-chloro-4-fluorophenyl)-5-N-(4-cyanophenyl)-6-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide (PubChem CID 118061910) has the molecular formula C₂₂H₁₈ClFN₆O₃ and a molecular weight of 468.88 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)-5-N-(4-cyanophenyl)-6-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 2-(3-chloro-4-fluorophenyl)-5-N-(4-cyanophenyl)-6-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
• PubChem CID: 118061910
• Molecular Formula: C₂₂H₁₈ClFN₆O₃
• Molecular Weight: 468.88 g/mol
• Exact Mass: 468.11
• IUPAC Name: 2-(3-chloro-4-fluorophenyl)-5-N-(4-cyanophenyl)-6-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
• SMILES: N#Cc1ccc(NC(=O)N2Cc3c(C(N)=O)c(-c4ccc(F)c(Cl)c4)nn3CC2CO)cc1
• InChI: InChI=1S/C22H18ClFN6O3/c23-16-7-13(3-6-17(16)24)20-19(21(26)32)18-10-29(15(11-31)9-30(18)28-20)22(33)27-14-4-1-12(8-25)2-5-14/h1-7,15,31H,9-11H2,(H2,26,32)(H,27,33)
• InChIKey: INSMFZUXZFUTBQ-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 137.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.88
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-(3-chloro-4-fluorophenyl)-5-N-(4-cyanophenyl)-6-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide (CID 118061910) is 2-(3-chloro-4-fluorophenyl)-5-N-(4-cyanophenyl)-6-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide.

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

The canonical SMILES for 2-(3-chloro-4-fluorophenyl)-5-N-(4-cyanophenyl)-6-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide is N#Cc1ccc(NC(=O)N2Cc3c(C(N)=O)c(-c4ccc(F)c(Cl)c4)nn3CC2CO)cc1.

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

The InChIKey is INSMFZUXZFUTBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN6O3/c23-16-7-13(3-6-17(16)24)20-19(21(26)32)18-10-29(15(11-31)9-30(18)28-20)22(33)27-14-4-1-12(8-25)2-5-14/h1-7,15,31H,9-11H2,(H2,26,32)(H,27,33).

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

2-(3-chloro-4-fluorophenyl)-5-N-(4-cyanophenyl)-6-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide has a molecular weight of 468.88 g/mol, XLogP of 2.72, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-chloro-4-fluorophenyl)-5-N-(4-cyanophenyl)-6-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide is sourced from PubChem (CID 118061910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118061910 — identifiers, structure, computed properties (public domain)

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