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

C18H19Cl2F3N4O — CID 1013615

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

(5S,7S)-5-(3,4-dichlorophenyl)-N-(2-methylpropyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 1013615) has the molecular formula C18H19Cl2F3N4O and a molecular weight of 435.28 g/mol. Its IUPAC name is (5S,7S)-5-(3,4-dichlorophenyl)-N-(2-methylpropyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: (5S,7S)-5-(3,4-dichlorophenyl)-N-(2-methylpropyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
• PubChem CID: 1013615
• Molecular Formula: C18H19Cl2F3N4O
• Molecular Weight: 435.28 g/mol
• Exact Mass: 434.09
• IUPAC Name: (5S,7S)-5-(3,4-dichlorophenyl)-N-(2-methylpropyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
• SMILES: CC(C)CNC(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc(Cl)c(Cl)c1)N2
• InChI: InChI=1S/C18H19Cl2F3N4O/c1-9(2)8-24-17(28)14-7-16-25-13(10-3-4-11(19)12(20)5-10)6-15(18(21,22)23)27(16)26-14/h3-5,7,9,13,15,25H,6,8H2,1-2H3,(H,24,28)/t13-,15-/m0/s1
• InChIKey: LDTIVVFEFFISDE-ZFWWWQNUSA-N
• XLogP: 5.24
• TPSA: 58.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.28
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (5S,7S)-5-(3,4-dichlorophenyl)-N-(2-methylpropyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 1013615) is (5S,7S)-5-(3,4-dichlorophenyl)-N-(2-methylpropyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

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

The canonical SMILES for (5S,7S)-5-(3,4-dichlorophenyl)-N-(2-methylpropyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is CC(C)CNC(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc(Cl)c(Cl)c1)N2.

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

The InChIKey is LDTIVVFEFFISDE-ZFWWWQNUSA-N. The full InChI is InChI=1S/C18H19Cl2F3N4O/c1-9(2)8-24-17(28)14-7-16-25-13(10-3-4-11(19)12(20)5-10)6-15(18(21,22)23)27(16)26-14/h3-5,7,9,13,15,25H,6,8H2,1-2H3,(H,24,28)/t13-,15-/m0/s1.

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

(5S,7S)-5-(3,4-dichlorophenyl)-N-(2-methylpropyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 435.28 g/mol, XLogP of 5.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,7S)-5-(3,4-dichlorophenyl)-N-(2-methylpropyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 1013615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).