6-(2-chlorophenyl)-2-(difluoromethyl)-N-[(3S)-2,4-dioxothiolan-3-yl]-7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C25H14ClF5N4O3S — CID 87716997

About 6-(2-chlorophenyl)-2-(difluoromethyl)-N-[(3S)-2,4-dioxothiolan-3-yl]-7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

6-(2-chlorophenyl)-2-(difluoromethyl)-N-[(3S)-2,4-dioxothiolan-3-yl]-7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 87716997) has the molecular formula C25H14ClF5N4O3S and a molecular weight of 580.92 g/mol. Its IUPAC name is 6-(2-chlorophenyl)-2-(difluoromethyl)-N-[(3S)-2,4-dioxothiolan-3-yl]-7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 6-(2-chlorophenyl)-2-(difluoromethyl)-N-[(3S)-2,4-dioxothiolan-3-yl]-7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 87716997
• Molecular Formula: C25H14ClF5N4O3S
• Molecular Weight: 580.92 g/mol
• Exact Mass: 580.04
• IUPAC Name: 6-(2-chlorophenyl)-2-(difluoromethyl)-N-[(3S)-2,4-dioxothiolan-3-yl]-7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: O=C(N[C@H]1C(=O)CSC1=O)c1c(C(F)F)nn2c(-c3ccc(C(F)(F)F)cc3)c(-c3ccccc3Cl)cnc12
• InChI: InChI=1S/C25H14ClF5N4O3S/c26-15-4-2-1-3-13(15)14-9-32-22-17(23(37)33-18-16(36)10-39-24(18)38)19(21(27)28)34-35(22)20(14)11-5-7-12(8-6-11)25(29,30)31/h1-9,18,21H,10H2,(H,33,37)/t18-/m0/s1
• InChIKey: PEIQDYSMZHUCNX-SFHVURJKSA-N
• XLogP: 5.61
• TPSA: 93.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.92
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(2-chlorophenyl)-2-(difluoromethyl)-N-[(3S)-2,4-dioxothiolan-3-yl]-7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 6-(2-chlorophenyl)-2-(difluoromethyl)-N-[(3S)-2,4-dioxothiolan-3-yl]-7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 87716997) is 6-(2-chlorophenyl)-2-(difluoromethyl)-N-[(3S)-2,4-dioxothiolan-3-yl]-7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 6-(2-chlorophenyl)-2-(difluoromethyl)-N-[(3S)-2,4-dioxothiolan-3-yl]-7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 6-(2-chlorophenyl)-2-(difluoromethyl)-N-[(3S)-2,4-dioxothiolan-3-yl]-7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(N[C@H]1C(=O)CSC1=O)c1c(C(F)F)nn2c(-c3ccc(C(F)(F)F)cc3)c(-c3ccccc3Cl)cnc12.

What is the InChIKey of 6-(2-chlorophenyl)-2-(difluoromethyl)-N-[(3S)-2,4-dioxothiolan-3-yl]-7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is PEIQDYSMZHUCNX-SFHVURJKSA-N. The full InChI is InChI=1S/C25H14ClF5N4O3S/c26-15-4-2-1-3-13(15)14-9-32-22-17(23(37)33-18-16(36)10-39-24(18)38)19(21(27)28)34-35(22)20(14)11-5-7-12(8-6-11)25(29,30)31/h1-9,18,21H,10H2,(H,33,37)/t18-/m0/s1.

What are the key properties of 6-(2-chlorophenyl)-2-(difluoromethyl)-N-[(3S)-2,4-dioxothiolan-3-yl]-7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

6-(2-chlorophenyl)-2-(difluoromethyl)-N-[(3S)-2,4-dioxothiolan-3-yl]-7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 580.92 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-chlorophenyl)-2-(difluoromethyl)-N-[(3S)-2,4-dioxothiolan-3-yl]-7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 87716997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).