5-(4-bromophenyl)-N-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

C22H16BrF3N4O — CID 1220675

IUPAC5-(4-bromophenyl)-N-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1ccc(NC(=O)c2cc3nc(-c4ccc(Br)cc4)cc(C(F)(F)F)n3n2)cc1C
InChIInChI=1S/C22H16BrF3N4O/c1-12-3-8-16(9-13(12)2)27-21(31)18-11-20-28-17(14-4-6-15(23)7-5-14)10-19(22(24,25)26)30(20)29-18/h3-11H,1-2H3,(H,27,31)
InChIKeyDBUBJKKRFHHARQ-UHFFFAOYSA-N
MW489.30 g/mol
LogP6.05
Rot. Bonds3

About 5-(4-bromophenyl)-N-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

5-(4-bromophenyl)-N-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 1220675) has the molecular formula C22H16BrF3N4O and a molecular weight of 489.30 g/mol. Its IUPAC name is 5-(4-bromophenyl)-N-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name5-(4-bromophenyl)-N-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID1220675
Molecular FormulaC22H16BrF3N4O
Molecular Weight489.30 g/mol
Exact Mass488.05
IUPAC Name5-(4-bromophenyl)-N-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1ccc(NC(=O)c2cc3nc(-c4ccc(Br)cc4)cc(C(F)(F)F)n3n2)cc1C
InChIInChI=1S/C22H16BrF3N4O/c1-12-3-8-16(9-13(12)2)27-21(31)18-11-20-28-17(14-4-6-15(23)7-5-14)10-19(22(24,25)26)30(20)29-18/h3-11H,1-2H3,(H,27,31)
InChIKeyDBUBJKKRFHHARQ-UHFFFAOYSA-N
XLogP6.05
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.30
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-bromophenyl)-N-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1111207
5-(4-bromophenyl)-N-(4-chloro-2-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 4988110
5-(3,4-dimethylphenyl)-N-(1,3-dimethylpyrazol-4-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19346278
5-(4-methylphenyl)-7-(trifluoromethyl)-N-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1038221
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19404103
ethyl 5-(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 1221802
N-(3-acetylphenyl)-5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1113984
7-(difluoromethyl)-N-(3,4-dimethylphenyl)-5-phenylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 166091727
N-(3-hydroxyphenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1100810
N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19284450
N-(1,3-benzodioxol-4-yl)-5-(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1111187
N-(2-bromo-4,6-difluorophenyl)-5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3124939

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-N-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 5-(4-bromophenyl)-N-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 1220675) is 5-(4-bromophenyl)-N-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 5-(4-bromophenyl)-N-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 5-(4-bromophenyl)-N-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is Cc1ccc(NC(=O)c2cc3nc(-c4ccc(Br)cc4)cc(C(F)(F)F)n3n2)cc1C.
What is the InChIKey of 5-(4-bromophenyl)-N-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is DBUBJKKRFHHARQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrF3N4O/c1-12-3-8-16(9-13(12)2)27-21(31)18-11-20-28-17(14-4-6-15(23)7-5-14)10-19(22(24,25)26)30(20)29-18/h3-11H,1-2H3,(H,27,31).
What are the key properties of 5-(4-bromophenyl)-N-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
5-(4-bromophenyl)-N-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 489.30 g/mol, XLogP of 6.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-N-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 1220675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).