5-(3,4-dichlorophenyl)-N-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

C21H10Cl2F6N4O2 — CID 5123875

About 5-(3,4-dichlorophenyl)-N-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

5-(3,4-dichlorophenyl)-N-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 5123875) has the molecular formula C21H10Cl2F6N4O2 and a molecular weight of 535.23 g/mol. Its IUPAC name is 5-(3,4-dichlorophenyl)-N-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: 5-(3,4-dichlorophenyl)-N-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• PubChem CID: 5123875
• Molecular Formula: C21H10Cl2F6N4O2
• Molecular Weight: 535.23 g/mol
• Exact Mass: 534.01
• IUPAC Name: 5-(3,4-dichlorophenyl)-N-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• SMILES: O=C(Nc1ccc(OC(F)(F)F)cc1)c1cc2nc(-c3ccc(Cl)c(Cl)c3)cc(C(F)(F)F)n2n1
• InChI: InChI=1S/C21H10Cl2F6N4O2/c22-13-6-1-10(7-14(13)23)15-8-17(20(24,25)26)33-18(31-15)9-16(32-33)19(34)30-11-2-4-12(5-3-11)35-21(27,28)29/h1-9H,(H,30,34)
• InChIKey: PCKRWOBNIYJQPW-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 68.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.23
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dichlorophenyl)-N-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?

The IUPAC name of 5-(3,4-dichlorophenyl)-N-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 5123875) is 5-(3,4-dichlorophenyl)-N-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

What is the SMILES notation for 5-(3,4-dichlorophenyl)-N-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?

The canonical SMILES for 5-(3,4-dichlorophenyl)-N-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is O=C(Nc1ccc(OC(F)(F)F)cc1)c1cc2nc(-c3ccc(Cl)c(Cl)c3)cc(C(F)(F)F)n2n1.

What is the InChIKey of 5-(3,4-dichlorophenyl)-N-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?

The InChIKey is PCKRWOBNIYJQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H10Cl2F6N4O2/c22-13-6-1-10(7-14(13)23)15-8-17(20(24,25)26)33-18(31-15)9-16(32-33)19(34)30-11-2-4-12(5-3-11)35-21(27,28)29/h1-9H,(H,30,34).

What are the key properties of 5-(3,4-dichlorophenyl)-N-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?

5-(3,4-dichlorophenyl)-N-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 535.23 g/mol, XLogP of 6.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,4-dichlorophenyl)-N-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 5123875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).