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

C21H13BrClF3N4O2 — CID 4988110

IUPAC5-(4-bromophenyl)-N-(4-chloro-2-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1cc(Cl)ccc1NC(=O)c1cc2nc(-c3ccc(Br)cc3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C21H13BrClF3N4O2/c1-32-17-8-13(23)6-7-14(17)28-20(31)16-10-19-27-15(11-2-4-12(22)5-3-11)9-18(21(24,25)26)30(19)29-16/h2-10H,1H3,(H,28,31)
InChIKeyIBVYJWZDIQYNQY-UHFFFAOYSA-N
MW525.71 g/mol
LogP6.09
Rot. Bonds4

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

5-(4-bromophenyl)-N-(4-chloro-2-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 4988110) has the molecular formula C21H13BrClF3N4O2 and a molecular weight of 525.71 g/mol. Its IUPAC name is 5-(4-bromophenyl)-N-(4-chloro-2-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name5-(4-bromophenyl)-N-(4-chloro-2-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID4988110
Molecular FormulaC21H13BrClF3N4O2
Molecular Weight525.71 g/mol
Exact Mass523.99
IUPAC Name5-(4-bromophenyl)-N-(4-chloro-2-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1cc(Cl)ccc1NC(=O)c1cc2nc(-c3ccc(Br)cc3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C21H13BrClF3N4O2/c1-32-17-8-13(23)6-7-14(17)28-20(31)16-10-19-27-15(11-2-4-12(22)5-3-11)9-18(21(24,25)26)30(19)29-16/h2-10H,1H3,(H,28,31)
InChIKeyIBVYJWZDIQYNQY-UHFFFAOYSA-N
XLogP6.09
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.71
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-chloro-2,5-dimethoxyphenyl)-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1370414
5-(4-bromophenyl)-N-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1111207
5-(4-bromophenyl)-N-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1220675
5-(4-methylphenyl)-7-(trifluoromethyl)-N-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1038221
N-(2-bromo-4,6-difluorophenyl)-5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3124939
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19404103
N-(2-chloro-3-pyridinyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1110998
5-(4-chlorophenyl)-N-(2-chloro-3-pyridinyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1113970
3-bromo-5-(4-bromophenyl)-N-(2,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 4624342
ethyl 5-(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 1221802
methyl 5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 1124532
N-(1,3-benzodioxol-4-yl)-5-(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1111187

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-N-(4-chloro-2-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 5-(4-bromophenyl)-N-(4-chloro-2-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 4988110) is 5-(4-bromophenyl)-N-(4-chloro-2-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 5-(4-bromophenyl)-N-(4-chloro-2-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 5-(4-bromophenyl)-N-(4-chloro-2-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is COc1cc(Cl)ccc1NC(=O)c1cc2nc(-c3ccc(Br)cc3)cc(C(F)(F)F)n2n1.
What is the InChIKey of 5-(4-bromophenyl)-N-(4-chloro-2-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is IBVYJWZDIQYNQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13BrClF3N4O2/c1-32-17-8-13(23)6-7-14(17)28-20(31)16-10-19-27-15(11-2-4-12(22)5-3-11)9-18(21(24,25)26)30(19)29-16/h2-10H,1H3,(H,28,31).
What are the key properties of 5-(4-bromophenyl)-N-(4-chloro-2-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
5-(4-bromophenyl)-N-(4-chloro-2-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 525.71 g/mol, XLogP of 6.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-N-(4-chloro-2-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 4988110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).