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

C22H18BrCl2F3N4O3 — CID 994708

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

(5S,7S)-5-(4-bromophenyl)-3-chloro-N-(4-chloro-2,5-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 994708) has the molecular formula C22H18BrCl2F3N4O3 and a molecular weight of 594.22 g/mol. Its IUPAC name is (5S,7S)-5-(4-bromophenyl)-3-chloro-N-(4-chloro-2,5-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: (5S,7S)-5-(4-bromophenyl)-3-chloro-N-(4-chloro-2,5-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
• PubChem CID: 994708
• Molecular Formula: C22H18BrCl2F3N4O3
• Molecular Weight: 594.22 g/mol
• Exact Mass: 591.99
• IUPAC Name: (5S,7S)-5-(4-bromophenyl)-3-chloro-N-(4-chloro-2,5-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
• SMILES: COc1cc(NC(=O)c2nn3c(c2Cl)N[C@H](c2ccc(Br)cc2)C[C@H]3C(F)(F)F)c(OC)cc1Cl
• InChI: InChI=1S/C22H18BrCl2F3N4O3/c1-34-15-8-14(16(35-2)7-12(15)24)30-21(33)19-18(25)20-29-13(10-3-5-11(23)6-4-10)9-17(22(26,27)28)32(20)31-19/h3-8,13,17,29H,9H2,1-2H3,(H,30,33)/t13-,17-/m0/s1
• InChIKey: BRRYBFHMFAQHKS-GUYCJALGSA-N
• XLogP: 6.88
• TPSA: 77.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.22
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (5S,7S)-5-(4-bromophenyl)-3-chloro-N-(4-chloro-2,5-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 994708) is (5S,7S)-5-(4-bromophenyl)-3-chloro-N-(4-chloro-2,5-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

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

The canonical SMILES for (5S,7S)-5-(4-bromophenyl)-3-chloro-N-(4-chloro-2,5-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is COc1cc(NC(=O)c2nn3c(c2Cl)N[C@H](c2ccc(Br)cc2)C[C@H]3C(F)(F)F)c(OC)cc1Cl.

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

The InChIKey is BRRYBFHMFAQHKS-GUYCJALGSA-N. The full InChI is InChI=1S/C22H18BrCl2F3N4O3/c1-34-15-8-14(16(35-2)7-12(15)24)30-21(33)19-18(25)20-29-13(10-3-5-11(23)6-4-10)9-17(22(26,27)28)32(20)31-19/h3-8,13,17,29H,9H2,1-2H3,(H,30,33)/t13-,17-/m0/s1.

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

(5S,7S)-5-(4-bromophenyl)-3-chloro-N-(4-chloro-2,5-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 594.22 g/mol, XLogP of 6.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,7S)-5-(4-bromophenyl)-3-chloro-N-(4-chloro-2,5-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 994708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).