(5R,7S)-5-(4-bromophenyl)-3-chloro-7-(trifluoromethyl)-N-[2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

C21H14BrClF6N4O — CID 136718816

About (5R,7S)-5-(4-bromophenyl)-3-chloro-7-(trifluoromethyl)-N-[2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

(5R,7S)-5-(4-bromophenyl)-3-chloro-7-(trifluoromethyl)-N-[2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 136718816) has the molecular formula C21H14BrClF6N4O and a molecular weight of 567.72 g/mol. Its IUPAC name is (5R,7S)-5-(4-bromophenyl)-3-chloro-7-(trifluoromethyl)-N-[2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: (5R,7S)-5-(4-bromophenyl)-3-chloro-7-(trifluoromethyl)-N-[2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
• PubChem CID: 136718816
• Molecular Formula: C21H14BrClF6N4O
• Molecular Weight: 567.72 g/mol
• Exact Mass: 565.99
• IUPAC Name: (5R,7S)-5-(4-bromophenyl)-3-chloro-7-(trifluoromethyl)-N-[2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
• SMILES: O=C(Nc1ccccc1C(F)(F)F)c1nn2c(c1Cl)N[C@@H](c1ccc(Br)cc1)C[C@H]2C(F)(F)F
• InChI: InChI=1S/C21H14BrClF6N4O/c22-11-7-5-10(6-8-11)14-9-15(21(27,28)29)33-18(30-14)16(23)17(32-33)19(34)31-13-4-2-1-3-12(13)20(24,25)26/h1-8,14-15,30H,9H2,(H,31,34)/t14-,15+/m1/s1
• InChIKey: LJHOQARDXKENPV-CABCVRRESA-N
• XLogP: 7.23
• TPSA: 58.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.72
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (5R,7S)-5-(4-bromophenyl)-3-chloro-7-(trifluoromethyl)-N-[2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?

The IUPAC name of (5R,7S)-5-(4-bromophenyl)-3-chloro-7-(trifluoromethyl)-N-[2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 136718816) is (5R,7S)-5-(4-bromophenyl)-3-chloro-7-(trifluoromethyl)-N-[2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

What is the SMILES notation for (5R,7S)-5-(4-bromophenyl)-3-chloro-7-(trifluoromethyl)-N-[2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?

The canonical SMILES for (5R,7S)-5-(4-bromophenyl)-3-chloro-7-(trifluoromethyl)-N-[2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is O=C(Nc1ccccc1C(F)(F)F)c1nn2c(c1Cl)N[C@@H](c1ccc(Br)cc1)C[C@H]2C(F)(F)F.

What is the InChIKey of (5R,7S)-5-(4-bromophenyl)-3-chloro-7-(trifluoromethyl)-N-[2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?

The InChIKey is LJHOQARDXKENPV-CABCVRRESA-N. The full InChI is InChI=1S/C21H14BrClF6N4O/c22-11-7-5-10(6-8-11)14-9-15(21(27,28)29)33-18(30-14)16(23)17(32-33)19(34)31-13-4-2-1-3-12(13)20(24,25)26/h1-8,14-15,30H,9H2,(H,31,34)/t14-,15+/m1/s1.

What are the key properties of (5R,7S)-5-(4-bromophenyl)-3-chloro-7-(trifluoromethyl)-N-[2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?

(5R,7S)-5-(4-bromophenyl)-3-chloro-7-(trifluoromethyl)-N-[2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 567.72 g/mol, XLogP of 7.23, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,7S)-5-(4-bromophenyl)-3-chloro-7-(trifluoromethyl)-N-[2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 136718816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).