3-bromo-N-[3-[(2-ethylpyrazole-3-carbonyl)amino]phenyl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

C21H17BrF3N7O2 — CID 19464176

About 3-bromo-N-[3-[(2-ethylpyrazole-3-carbonyl)amino]phenyl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

3-bromo-N-[3-[(2-ethylpyrazole-3-carbonyl)amino]phenyl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 19464176) has the molecular formula C21H17BrF3N7O2 and a molecular weight of 536.31 g/mol. Its IUPAC name is 3-bromo-N-[3-[(2-ethylpyrazole-3-carbonyl)amino]phenyl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: 3-bromo-N-[3-[(2-ethylpyrazole-3-carbonyl)amino]phenyl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• PubChem CID: 19464176
• Molecular Formula: C21H17BrF3N7O2
• Molecular Weight: 536.31 g/mol
• Exact Mass: 535.06
• IUPAC Name: 3-bromo-N-[3-[(2-ethylpyrazole-3-carbonyl)amino]phenyl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• SMILES: CCn1nccc1C(=O)Nc1cccc(NC(=O)c2nn3c(C(F)(F)F)cc(C)nc3c2Br)c1
• InChI: InChI=1S/C21H17BrF3N7O2/c1-3-31-14(7-8-26-31)19(33)28-12-5-4-6-13(10-12)29-20(34)17-16(22)18-27-11(2)9-15(21(23,24)25)32(18)30-17/h4-10H,3H2,1-2H3,(H,28,33)(H,29,34)
• InChIKey: KRFZHDKHJBVCLL-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 106.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.31
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[3-[(2-ethylpyrazole-3-carbonyl)amino]phenyl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?

The IUPAC name of 3-bromo-N-[3-[(2-ethylpyrazole-3-carbonyl)amino]phenyl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 19464176) is 3-bromo-N-[3-[(2-ethylpyrazole-3-carbonyl)amino]phenyl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

What is the SMILES notation for 3-bromo-N-[3-[(2-ethylpyrazole-3-carbonyl)amino]phenyl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?

The canonical SMILES for 3-bromo-N-[3-[(2-ethylpyrazole-3-carbonyl)amino]phenyl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is CCn1nccc1C(=O)Nc1cccc(NC(=O)c2nn3c(C(F)(F)F)cc(C)nc3c2Br)c1.

What is the InChIKey of 3-bromo-N-[3-[(2-ethylpyrazole-3-carbonyl)amino]phenyl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?

The InChIKey is KRFZHDKHJBVCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrF3N7O2/c1-3-31-14(7-8-26-31)19(33)28-12-5-4-6-13(10-12)29-20(34)17-16(22)18-27-11(2)9-15(21(23,24)25)32(18)30-17/h4-10H,3H2,1-2H3,(H,28,33)(H,29,34).

What are the key properties of 3-bromo-N-[3-[(2-ethylpyrazole-3-carbonyl)amino]phenyl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?

3-bromo-N-[3-[(2-ethylpyrazole-3-carbonyl)amino]phenyl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 536.31 g/mol, XLogP of 4.54, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-[3-[(2-ethylpyrazole-3-carbonyl)amino]phenyl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 19464176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).