N-cyclopropyl-7-(3,4-dichlorophenyl)-5-methyl-N-propylsulfonyl-2-(trifluoromethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide

C21H21Cl2F3N4O3S — CID 135463480

About N-cyclopropyl-7-(3,4-dichlorophenyl)-5-methyl-N-propylsulfonyl-2-(trifluoromethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide

N-cyclopropyl-7-(3,4-dichlorophenyl)-5-methyl-N-propylsulfonyl-2-(trifluoromethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135463480) has the molecular formula C21H21Cl2F3N4O3S and a molecular weight of 537.39 g/mol. Its IUPAC name is N-cyclopropyl-7-(3,4-dichlorophenyl)-5-methyl-N-propylsulfonyl-2-(trifluoromethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: N-cyclopropyl-7-(3,4-dichlorophenyl)-5-methyl-N-propylsulfonyl-2-(trifluoromethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135463480
• Molecular Formula: C21H21Cl2F3N4O3S
• Molecular Weight: 537.39 g/mol
• Exact Mass: 536.07
• IUPAC Name: N-cyclopropyl-7-(3,4-dichlorophenyl)-5-methyl-N-propylsulfonyl-2-(trifluoromethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCCS(=O)(=O)N(C(=O)C1=C(C)Nc2cc(C(F)(F)F)nn2C1c1ccc(Cl)c(Cl)c1)C1CC1
• InChI: InChI=1S/C21H21Cl2F3N4O3S/c1-3-8-34(32,33)30(13-5-6-13)20(31)18-11(2)27-17-10-16(21(24,25)26)28-29(17)19(18)12-4-7-14(22)15(23)9-12/h4,7,9-10,13,19,27H,3,5-6,8H2,1-2H3
• InChIKey: JENKYXFKRJGIGZ-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 84.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.39
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-7-(3,4-dichlorophenyl)-5-methyl-N-propylsulfonyl-2-(trifluoromethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of N-cyclopropyl-7-(3,4-dichlorophenyl)-5-methyl-N-propylsulfonyl-2-(trifluoromethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide (CID 135463480) is N-cyclopropyl-7-(3,4-dichlorophenyl)-5-methyl-N-propylsulfonyl-2-(trifluoromethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide.

What is the SMILES notation for N-cyclopropyl-7-(3,4-dichlorophenyl)-5-methyl-N-propylsulfonyl-2-(trifluoromethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for N-cyclopropyl-7-(3,4-dichlorophenyl)-5-methyl-N-propylsulfonyl-2-(trifluoromethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide is CCCS(=O)(=O)N(C(=O)C1=C(C)Nc2cc(C(F)(F)F)nn2C1c1ccc(Cl)c(Cl)c1)C1CC1.

What is the InChIKey of N-cyclopropyl-7-(3,4-dichlorophenyl)-5-methyl-N-propylsulfonyl-2-(trifluoromethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide?

The InChIKey is JENKYXFKRJGIGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2F3N4O3S/c1-3-8-34(32,33)30(13-5-6-13)20(31)18-11(2)27-17-10-16(21(24,25)26)28-29(17)19(18)12-4-7-14(22)15(23)9-12/h4,7,9-10,13,19,27H,3,5-6,8H2,1-2H3.

What are the key properties of N-cyclopropyl-7-(3,4-dichlorophenyl)-5-methyl-N-propylsulfonyl-2-(trifluoromethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide?

N-cyclopropyl-7-(3,4-dichlorophenyl)-5-methyl-N-propylsulfonyl-2-(trifluoromethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 537.39 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-7-(3,4-dichlorophenyl)-5-methyl-N-propylsulfonyl-2-(trifluoromethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135463480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).