N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

C24H17BrF4N6OS — CID 19392697

About N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 19392697) has the molecular formula C24H17BrF4N6OS and a molecular weight of 593.40 g/mol. Its IUPAC name is N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• PubChem CID: 19392697
• Molecular Formula: C24H17BrF4N6OS
• Molecular Weight: 593.40 g/mol
• Exact Mass: 592.03
• IUPAC Name: N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• SMILES: CCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4nn(Cc5ccc(F)cc5)cc4Br)cc3n2)s1
• InChI: InChI=1S/C24H17BrF4N6OS/c1-2-15-7-8-19(37-15)17-9-20(24(27,28)29)35-21(30-17)10-18(32-35)23(36)31-22-16(25)12-34(33-22)11-13-3-5-14(26)6-4-13/h3-10,12H,2,11H2,1H3,(H,31,33,36)
• InChIKey: OMYWNJGTBDQJFT-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 77.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.40
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 19392697) is N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

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

The canonical SMILES for N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is CCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4nn(Cc5ccc(F)cc5)cc4Br)cc3n2)s1.

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

The InChIKey is OMYWNJGTBDQJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BrF4N6OS/c1-2-15-7-8-19(37-15)17-9-20(24(27,28)29)35-21(30-17)10-18(32-35)23(36)31-22-16(25)12-34(33-22)11-13-3-5-14(26)6-4-13/h3-10,12H,2,11H2,1H3,(H,31,33,36).

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

N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 593.40 g/mol, XLogP of 6.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 19392697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).