(5R,7S)-5-(4-bromophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C25H22BrF3N6O2 — CID 1018827

About (5R,7S)-5-(4-bromophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

(5R,7S)-5-(4-bromophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 1018827) has the molecular formula C25H22BrF3N6O2 and a molecular weight of 575.39 g/mol. Its IUPAC name is (5R,7S)-5-(4-bromophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: (5R,7S)-5-(4-bromophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 1018827
• Molecular Formula: C25H22BrF3N6O2
• Molecular Weight: 575.39 g/mol
• Exact Mass: 574.09
• IUPAC Name: (5R,7S)-5-(4-bromophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: Cc1c(NC(=O)c2cnn3c2N[C@@H](c2ccc(Br)cc2)C[C@H]3C(F)(F)F)c(=O)n(-c2ccccc2)n1C
• InChI: InChI=1S/C25H22BrF3N6O2/c1-14-21(24(37)35(33(14)2)17-6-4-3-5-7-17)32-23(36)18-13-30-34-20(25(27,28)29)12-19(31-22(18)34)15-8-10-16(26)11-9-15/h3-11,13,19-20,31H,12H2,1-2H3,(H,32,36)/t19-,20+/m1/s1
• InChIKey: VXBJAPNMJVIGGK-UXHICEINSA-N
• XLogP: 5.36
• TPSA: 85.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.39
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (5R,7S)-5-(4-bromophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 1018827) is (5R,7S)-5-(4-bromophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

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

The canonical SMILES for (5R,7S)-5-(4-bromophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1c(NC(=O)c2cnn3c2N[C@@H](c2ccc(Br)cc2)C[C@H]3C(F)(F)F)c(=O)n(-c2ccccc2)n1C.

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

The InChIKey is VXBJAPNMJVIGGK-UXHICEINSA-N. The full InChI is InChI=1S/C25H22BrF3N6O2/c1-14-21(24(37)35(33(14)2)17-6-4-3-5-7-17)32-23(36)18-13-30-34-20(25(27,28)29)12-19(31-22(18)34)15-8-10-16(26)11-9-15/h3-11,13,19-20,31H,12H2,1-2H3,(H,32,36)/t19-,20+/m1/s1.

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

(5R,7S)-5-(4-bromophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 575.39 g/mol, XLogP of 5.36, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,7S)-5-(4-bromophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 1018827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).