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

C25H20ClF3N4O2 — CID 1127789

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

(5R,7R)-3-chloro-5-(4-methoxyphenyl)-N-naphthalen-1-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 1127789) has the molecular formula C25H20ClF3N4O2 and a molecular weight of 500.91 g/mol. Its IUPAC name is (5R,7R)-3-chloro-5-(4-methoxyphenyl)-N-naphthalen-1-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: (5R,7R)-3-chloro-5-(4-methoxyphenyl)-N-naphthalen-1-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
• PubChem CID: 1127789
• Molecular Formula: C25H20ClF3N4O2
• Molecular Weight: 500.91 g/mol
• Exact Mass: 500.12
• IUPAC Name: (5R,7R)-3-chloro-5-(4-methoxyphenyl)-N-naphthalen-1-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
• SMILES: COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4cccc5ccccc45)c(Cl)c3N2)cc1
• InChI: InChI=1S/C25H20ClF3N4O2/c1-35-16-11-9-15(10-12-16)19-13-20(25(27,28)29)33-23(30-19)21(26)22(32-33)24(34)31-18-8-4-6-14-5-2-3-7-17(14)18/h2-12,19-20,30H,13H2,1H3,(H,31,34)/t19-,20-/m1/s1
• InChIKey: RBDFAHVXMFJVJK-WOJBJXKFSA-N
• XLogP: 6.61
• TPSA: 68.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.91
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (5R,7R)-3-chloro-5-(4-methoxyphenyl)-N-naphthalen-1-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 1127789) is (5R,7R)-3-chloro-5-(4-methoxyphenyl)-N-naphthalen-1-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

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

The canonical SMILES for (5R,7R)-3-chloro-5-(4-methoxyphenyl)-N-naphthalen-1-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4cccc5ccccc45)c(Cl)c3N2)cc1.

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

The InChIKey is RBDFAHVXMFJVJK-WOJBJXKFSA-N. The full InChI is InChI=1S/C25H20ClF3N4O2/c1-35-16-11-9-15(10-12-16)19-13-20(25(27,28)29)33-23(30-19)21(26)22(32-33)24(34)31-18-8-4-6-14-5-2-3-7-17(14)18/h2-12,19-20,30H,13H2,1H3,(H,31,34)/t19-,20-/m1/s1.

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

(5R,7R)-3-chloro-5-(4-methoxyphenyl)-N-naphthalen-1-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 500.91 g/mol, XLogP of 6.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,7R)-3-chloro-5-(4-methoxyphenyl)-N-naphthalen-1-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 1127789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).