5-(3,5-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-6-methyl-4-oxo-2-thiophen-2-yl-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide

C27H25FN4O2S — CID 53049255

About 5-(3,5-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-6-methyl-4-oxo-2-thiophen-2-yl-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide

5-(3,5-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-6-methyl-4-oxo-2-thiophen-2-yl-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide (PubChem CID 53049255) has the molecular formula C27H25FN4O2S and a molecular weight of 488.59 g/mol. Its IUPAC name is 5-(3,5-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-6-methyl-4-oxo-2-thiophen-2-yl-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide.

Molecular Properties

• Compound Name: 5-(3,5-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-6-methyl-4-oxo-2-thiophen-2-yl-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
• PubChem CID: 53049255
• Molecular Formula: C27H25FN4O2S
• Molecular Weight: 488.59 g/mol
• Exact Mass: 488.17
• IUPAC Name: 5-(3,5-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-6-methyl-4-oxo-2-thiophen-2-yl-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
• SMILES: Cc1cc(C)cc(N2C(=O)c3cc(-c4cccs4)nn3CC2(C)C(=O)NCc2ccc(F)cc2)c1
• InChI: InChI=1S/C27H25FN4O2S/c1-17-11-18(2)13-21(12-17)32-25(33)23-14-22(24-5-4-10-35-24)30-31(23)16-27(32,3)26(34)29-15-19-6-8-20(28)9-7-19/h4-14H,15-16H2,1-3H3,(H,29,34)
• InChIKey: ZVUXVTWCBCMGCM-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.59
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-6-methyl-4-oxo-2-thiophen-2-yl-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide?

The IUPAC name of 5-(3,5-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-6-methyl-4-oxo-2-thiophen-2-yl-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide (CID 53049255) is 5-(3,5-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-6-methyl-4-oxo-2-thiophen-2-yl-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide.

What is the SMILES notation for 5-(3,5-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-6-methyl-4-oxo-2-thiophen-2-yl-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide?

The canonical SMILES for 5-(3,5-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-6-methyl-4-oxo-2-thiophen-2-yl-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide is Cc1cc(C)cc(N2C(=O)c3cc(-c4cccs4)nn3CC2(C)C(=O)NCc2ccc(F)cc2)c1.

What is the InChIKey of 5-(3,5-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-6-methyl-4-oxo-2-thiophen-2-yl-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide?

The InChIKey is ZVUXVTWCBCMGCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O2S/c1-17-11-18(2)13-21(12-17)32-25(33)23-14-22(24-5-4-10-35-24)30-31(23)16-27(32,3)26(34)29-15-19-6-8-20(28)9-7-19/h4-14H,15-16H2,1-3H3,(H,29,34).

What are the key properties of 5-(3,5-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-6-methyl-4-oxo-2-thiophen-2-yl-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide?

5-(3,5-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-6-methyl-4-oxo-2-thiophen-2-yl-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide has a molecular weight of 488.59 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,5-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-6-methyl-4-oxo-2-thiophen-2-yl-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide is sourced from PubChem (CID 53049255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).