N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

C25H21F3N6OS — CID 19453576

About N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 19453576) has the molecular formula C25H21F3N6OS and a molecular weight of 510.55 g/mol. Its IUPAC name is N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• PubChem CID: 19453576
• Molecular Formula: C25H21F3N6OS
• Molecular Weight: 510.55 g/mol
• Exact Mass: 510.14
• IUPAC Name: N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• SMILES: Cc1ccccc1Cn1nc(C)c(NC(=O)c2cc3nc(-c4cccs4)cc(C(F)(F)F)n3n2)c1C
• InChI: InChI=1S/C25H21F3N6OS/c1-14-7-4-5-8-17(14)13-33-16(3)23(15(2)31-33)30-24(35)19-12-22-29-18(20-9-6-10-36-20)11-21(25(26,27)28)34(22)32-19/h4-12H,13H2,1-3H3,(H,30,35)
• InChIKey: IPMVPHNIZCWPKG-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 77.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.55
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?

The IUPAC name of N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 19453576) is N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

What is the SMILES notation for N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?

The canonical SMILES for N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is Cc1ccccc1Cn1nc(C)c(NC(=O)c2cc3nc(-c4cccs4)cc(C(F)(F)F)n3n2)c1C.

What is the InChIKey of N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?

The InChIKey is IPMVPHNIZCWPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N6OS/c1-14-7-4-5-8-17(14)13-33-16(3)23(15(2)31-33)30-24(35)19-12-22-29-18(20-9-6-10-36-20)11-21(25(26,27)28)34(22)32-19/h4-12H,13H2,1-3H3,(H,30,35).

What are the key properties of N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?

N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 510.55 g/mol, XLogP of 5.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 19453576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).