3-bromo-N-methyl-5-thiophen-2-yl-7-(trifluoromethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

C20H22BrF3N6OS — CID 4196884

About 3-bromo-N-methyl-5-thiophen-2-yl-7-(trifluoromethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

3-bromo-N-methyl-5-thiophen-2-yl-7-(trifluoromethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 4196884) has the molecular formula C20H22BrF3N6OS and a molecular weight of 531.40 g/mol. Its IUPAC name is 3-bromo-N-methyl-5-thiophen-2-yl-7-(trifluoromethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: 3-bromo-N-methyl-5-thiophen-2-yl-7-(trifluoromethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
• PubChem CID: 4196884
• Molecular Formula: C20H22BrF3N6OS
• Molecular Weight: 531.40 g/mol
• Exact Mass: 530.07
• IUPAC Name: 3-bromo-N-methyl-5-thiophen-2-yl-7-(trifluoromethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
• SMILES: Cc1nn(C)c(C)c1CN(C)C(=O)c1nn2c(c1Br)NC(c1cccs1)CC2C(F)(F)F
• InChI: InChI=1S/C20H22BrF3N6OS/c1-10-12(11(2)29(4)26-10)9-28(3)19(31)17-16(21)18-25-13(14-6-5-7-32-14)8-15(20(22,23)24)30(18)27-17/h5-7,13,15,25H,8-9H2,1-4H3
• InChIKey: YYAULJXDDKSICJ-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 67.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.40
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-methyl-5-thiophen-2-yl-7-(trifluoromethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?

The IUPAC name of 3-bromo-N-methyl-5-thiophen-2-yl-7-(trifluoromethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 4196884) is 3-bromo-N-methyl-5-thiophen-2-yl-7-(trifluoromethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

What is the SMILES notation for 3-bromo-N-methyl-5-thiophen-2-yl-7-(trifluoromethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?

The canonical SMILES for 3-bromo-N-methyl-5-thiophen-2-yl-7-(trifluoromethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is Cc1nn(C)c(C)c1CN(C)C(=O)c1nn2c(c1Br)NC(c1cccs1)CC2C(F)(F)F.

What is the InChIKey of 3-bromo-N-methyl-5-thiophen-2-yl-7-(trifluoromethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?

The InChIKey is YYAULJXDDKSICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrF3N6OS/c1-10-12(11(2)29(4)26-10)9-28(3)19(31)17-16(21)18-25-13(14-6-5-7-32-14)8-15(20(22,23)24)30(18)27-17/h5-7,13,15,25H,8-9H2,1-4H3.

What are the key properties of 3-bromo-N-methyl-5-thiophen-2-yl-7-(trifluoromethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?

3-bromo-N-methyl-5-thiophen-2-yl-7-(trifluoromethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 531.40 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-methyl-5-thiophen-2-yl-7-(trifluoromethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 4196884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).