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

C21H17Cl2F3N4O2 — CID 136853401

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

(5S,7R)-N-(3-chloro-4-methoxyphenyl)-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 136853401) has the molecular formula C21H17Cl2F3N4O2 and a molecular weight of 485.29 g/mol. Its IUPAC name is (5S,7R)-N-(3-chloro-4-methoxyphenyl)-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: (5S,7R)-N-(3-chloro-4-methoxyphenyl)-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
• PubChem CID: 136853401
• Molecular Formula: C21H17Cl2F3N4O2
• Molecular Weight: 485.29 g/mol
• Exact Mass: 484.07
• IUPAC Name: (5S,7R)-N-(3-chloro-4-methoxyphenyl)-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
• SMILES: COc1ccc(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](c2ccc(Cl)cc2)N3)cc1Cl
• InChI: InChI=1S/C21H17Cl2F3N4O2/c1-32-17-7-6-13(8-14(17)23)27-20(31)16-10-19-28-15(11-2-4-12(22)5-3-11)9-18(21(24,25)26)30(19)29-16/h2-8,10,15,18,28H,9H2,1H3,(H,27,31)/t15-,18+/m0/s1
• InChIKey: SYEBGSARLAQZPE-MAUKXSAKSA-N
• XLogP: 6.11
• TPSA: 68.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.29
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (5S,7R)-N-(3-chloro-4-methoxyphenyl)-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 136853401) is (5S,7R)-N-(3-chloro-4-methoxyphenyl)-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

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

The canonical SMILES for (5S,7R)-N-(3-chloro-4-methoxyphenyl)-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is COc1ccc(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](c2ccc(Cl)cc2)N3)cc1Cl.

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

The InChIKey is SYEBGSARLAQZPE-MAUKXSAKSA-N. The full InChI is InChI=1S/C21H17Cl2F3N4O2/c1-32-17-7-6-13(8-14(17)23)27-20(31)16-10-19-28-15(11-2-4-12(22)5-3-11)9-18(21(24,25)26)30(19)29-16/h2-8,10,15,18,28H,9H2,1H3,(H,27,31)/t15-,18+/m0/s1.

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

(5S,7R)-N-(3-chloro-4-methoxyphenyl)-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 485.29 g/mol, XLogP of 6.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,7R)-N-(3-chloro-4-methoxyphenyl)-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 136853401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).