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

C22H16BrF3N4O3 — CID 1046587

IUPACN-(4-bromophenyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)Nc4ccc(Br)cc4)c3n2)cc1OC
InChIInChI=1S/C22H16BrF3N4O3/c1-32-17-8-3-12(9-18(17)33-2)16-10-19(22(24,25)26)30-20(29-16)15(11-27-30)21(31)28-14-6-4-13(23)5-7-14/h3-11H,1-2H3,(H,28,31)
InChIKeyJOBLFYZBCSBAQX-UHFFFAOYSA-N
MW521.29 g/mol
LogP5.45
Rot. Bonds5

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

N-(4-bromophenyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 1046587) has the molecular formula C22H16BrF3N4O3 and a molecular weight of 521.29 g/mol. Its IUPAC name is N-(4-bromophenyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID1046587
Molecular FormulaC22H16BrF3N4O3
Molecular Weight521.29 g/mol
Exact Mass520.04
IUPAC NameN-(4-bromophenyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)Nc4ccc(Br)cc4)c3n2)cc1OC
InChIInChI=1S/C22H16BrF3N4O3/c1-32-17-8-3-12(9-18(17)33-2)16-10-19(22(24,25)26)30-20(29-16)15(11-27-30)21(31)28-14-6-4-13(23)5-7-14/h3-11H,1-2H3,(H,28,31)
InChIKeyJOBLFYZBCSBAQX-UHFFFAOYSA-N
XLogP5.45
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.29
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-acetylphenyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 2872128
N,5-bis(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 3123077
5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1110985
N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 22333504
5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 650903
N-[3-(2-cyanoethyl)phenyl]-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 6615949
5-(3,4-dimethoxyphenyl)-N-[(1R)-1-phenylethyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1046504
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19404106
N-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1111024
N-(4-cyanophenyl)-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1113903
3-chloro-N,5-bis(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1113891
N-(4-chloro-2,5-dimethoxyphenyl)-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 2173697

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-(4-bromophenyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 1046587) is N-(4-bromophenyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-(4-bromophenyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-(4-bromophenyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is COc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)Nc4ccc(Br)cc4)c3n2)cc1OC.
What is the InChIKey of N-(4-bromophenyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is JOBLFYZBCSBAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrF3N4O3/c1-32-17-8-3-12(9-18(17)33-2)16-10-19(22(24,25)26)30-20(29-16)15(11-27-30)21(31)28-14-6-4-13(23)5-7-14/h3-11H,1-2H3,(H,28,31).
What are the key properties of N-(4-bromophenyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-(4-bromophenyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 521.29 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 1046587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).