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

C22H17ClFN5O4S — CID 122650801

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

2-(3-chloro-4-fluorophenyl)-5-N-(1,1-dioxo-1-benzothiophen-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide (PubChem CID 122650801) has the molecular formula C22H17ClFN5O4S and a molecular weight of 501.93 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)-5-N-(1,1-dioxo-1-benzothiophen-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 2-(3-chloro-4-fluorophenyl)-5-N-(1,1-dioxo-1-benzothiophen-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
• PubChem CID: 122650801
• Molecular Formula: C22H17ClFN5O4S
• Molecular Weight: 501.93 g/mol
• Exact Mass: 501.07
• IUPAC Name: 2-(3-chloro-4-fluorophenyl)-5-N-(1,1-dioxo-1-benzothiophen-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
• SMILES: NC(=O)c1c(-c2ccc(F)c(Cl)c2)nn2c1CN(C(=O)Nc1ccc3c(c1)S(=O)(=O)C=C3)CC2
• InChI: InChI=1S/C22H17ClFN5O4S/c23-15-9-13(2-4-16(15)24)20-19(21(25)30)17-11-28(6-7-29(17)27-20)22(31)26-14-3-1-12-5-8-34(32,33)18(12)10-14/h1-5,8-10H,6-7,11H2,(H2,25,30)(H,26,31)
• InChIKey: UUUHRECLPLPPAS-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 127.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.93
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-(3-chloro-4-fluorophenyl)-5-N-(1,1-dioxo-1-benzothiophen-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide (CID 122650801) is 2-(3-chloro-4-fluorophenyl)-5-N-(1,1-dioxo-1-benzothiophen-6-yl)-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-(1,1-dioxo-1-benzothiophen-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?

The canonical SMILES for 2-(3-chloro-4-fluorophenyl)-5-N-(1,1-dioxo-1-benzothiophen-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide is NC(=O)c1c(-c2ccc(F)c(Cl)c2)nn2c1CN(C(=O)Nc1ccc3c(c1)S(=O)(=O)C=C3)CC2.

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

The InChIKey is UUUHRECLPLPPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFN5O4S/c23-15-9-13(2-4-16(15)24)20-19(21(25)30)17-11-28(6-7-29(17)27-20)22(31)26-14-3-1-12-5-8-34(32,33)18(12)10-14/h1-5,8-10H,6-7,11H2,(H2,25,30)(H,26,31).

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

2-(3-chloro-4-fluorophenyl)-5-N-(1,1-dioxo-1-benzothiophen-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide has a molecular weight of 501.93 g/mol, XLogP of 3.25, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-chloro-4-fluorophenyl)-5-N-(1,1-dioxo-1-benzothiophen-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide is sourced from PubChem (CID 122650801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).