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

C22H29ClF3N5O — CID 2266992

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

(5S,7R)-3-chloro-N-[3-(diethylamino)propyl]-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 2266992) has the molecular formula C22H29ClF3N5O and a molecular weight of 471.96 g/mol. Its IUPAC name is (5S,7R)-3-chloro-N-[3-(diethylamino)propyl]-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: (5S,7R)-3-chloro-N-[3-(diethylamino)propyl]-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
• PubChem CID: 2266992
• Molecular Formula: C22H29ClF3N5O
• Molecular Weight: 471.96 g/mol
• Exact Mass: 471.20
• IUPAC Name: (5S,7R)-3-chloro-N-[3-(diethylamino)propyl]-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
• SMILES: CCN(CC)CCCNC(=O)c1nn2c(c1Cl)N[C@H](c1ccc(C)cc1)C[C@@H]2C(F)(F)F
• InChI: InChI=1S/C22H29ClF3N5O/c1-4-30(5-2)12-6-11-27-21(32)19-18(23)20-28-16(15-9-7-14(3)8-10-15)13-17(22(24,25)26)31(20)29-19/h7-10,16-17,28H,4-6,11-13H2,1-3H3,(H,27,32)/t16-,17+/m0/s1
• InChIKey: ZVVARXDCHRKJJZ-DLBZAZTESA-N
• XLogP: 4.97
• TPSA: 62.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.96
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (5S,7R)-3-chloro-N-[3-(diethylamino)propyl]-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 2266992) is (5S,7R)-3-chloro-N-[3-(diethylamino)propyl]-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

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

The canonical SMILES for (5S,7R)-3-chloro-N-[3-(diethylamino)propyl]-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is CCN(CC)CCCNC(=O)c1nn2c(c1Cl)N[C@H](c1ccc(C)cc1)C[C@@H]2C(F)(F)F.

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

The InChIKey is ZVVARXDCHRKJJZ-DLBZAZTESA-N. The full InChI is InChI=1S/C22H29ClF3N5O/c1-4-30(5-2)12-6-11-27-21(32)19-18(23)20-28-16(15-9-7-14(3)8-10-15)13-17(22(24,25)26)31(20)29-19/h7-10,16-17,28H,4-6,11-13H2,1-3H3,(H,27,32)/t16-,17+/m0/s1.

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

(5S,7R)-3-chloro-N-[3-(diethylamino)propyl]-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 471.96 g/mol, XLogP of 4.97, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,7R)-3-chloro-N-[3-(diethylamino)propyl]-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 2266992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).