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

C20H19Cl2F3N6O — CID 135935833

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

(5S,7S)-3-chloro-5-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 135935833) has the molecular formula C20H19Cl2F3N6O and a molecular weight of 487.31 g/mol. Its IUPAC name is (5S,7S)-3-chloro-5-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: (5S,7S)-3-chloro-5-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
• PubChem CID: 135935833
• Molecular Formula: C20H19Cl2F3N6O
• Molecular Weight: 487.31 g/mol
• Exact Mass: 486.09
• IUPAC Name: (5S,7S)-3-chloro-5-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
• SMILES: O=C(NCCCn1ccnc1)c1nn2c(c1Cl)N[C@H](c1ccc(Cl)cc1)C[C@H]2C(F)(F)F
• InChI: InChI=1S/C20H19Cl2F3N6O/c21-13-4-2-12(3-5-13)14-10-15(20(23,24)25)31-18(28-14)16(22)17(29-31)19(32)27-6-1-8-30-9-7-26-11-30/h2-5,7,9,11,14-15,28H,1,6,8,10H2,(H,27,32)/t14-,15-/m0/s1
• InChIKey: CZYBTTFKLRSPRQ-GJZGRUSLSA-N
• XLogP: 4.87
• TPSA: 76.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.31
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (5S,7S)-3-chloro-5-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 135935833) is (5S,7S)-3-chloro-5-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

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

The canonical SMILES for (5S,7S)-3-chloro-5-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is O=C(NCCCn1ccnc1)c1nn2c(c1Cl)N[C@H](c1ccc(Cl)cc1)C[C@H]2C(F)(F)F.

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

The InChIKey is CZYBTTFKLRSPRQ-GJZGRUSLSA-N. The full InChI is InChI=1S/C20H19Cl2F3N6O/c21-13-4-2-12(3-5-13)14-10-15(20(23,24)25)31-18(28-14)16(22)17(29-31)19(32)27-6-1-8-30-9-7-26-11-30/h2-5,7,9,11,14-15,28H,1,6,8,10H2,(H,27,32)/t14-,15-/m0/s1.

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

(5S,7S)-3-chloro-5-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 487.31 g/mol, XLogP of 4.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,7S)-3-chloro-5-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 135935833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).