3-bromo-N-(4-methylsulfonylphenyl)-5-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-amine

C20H14BrF3N4O2S — CID 10414007

IUPAC3-bromo-N-(4-methylsulfonylphenyl)-5-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCS(=O)(=O)c1ccc(Nc2cc(-c3cccc(C(F)(F)F)c3)nc3c(Br)cnn23)cc1
InChIInChI=1S/C20H14BrF3N4O2S/c1-31(29,30)15-7-5-14(6-8-15)26-18-10-17(27-19-16(21)11-25-28(18)19)12-3-2-4-13(9-12)20(22,23)24/h2-11,26H,1H3
InChIKeyHEWXNCQDZPKXIP-UHFFFAOYSA-N
MW511.32 g/mol
LogP5.32
Rot. Bonds4

About 3-bromo-N-(4-methylsulfonylphenyl)-5-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-amine

3-bromo-N-(4-methylsulfonylphenyl)-5-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 10414007) has the molecular formula C20H14BrF3N4O2S and a molecular weight of 511.32 g/mol. Its IUPAC name is 3-bromo-N-(4-methylsulfonylphenyl)-5-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name3-bromo-N-(4-methylsulfonylphenyl)-5-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID10414007
Molecular FormulaC20H14BrF3N4O2S
Molecular Weight511.32 g/mol
Exact Mass510.00
IUPAC Name3-bromo-N-(4-methylsulfonylphenyl)-5-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCS(=O)(=O)c1ccc(Nc2cc(-c3cccc(C(F)(F)F)c3)nc3c(Br)cnn23)cc1
InChIInChI=1S/C20H14BrF3N4O2S/c1-31(29,30)15-7-5-14(6-8-15)26-18-10-17(27-19-16(21)11-25-28(18)19)12-3-2-4-13(9-12)20(22,23)24/h2-11,26H,1H3
InChIKeyHEWXNCQDZPKXIP-UHFFFAOYSA-N
XLogP5.32
TPSA76.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.32
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Cep-33779
CID 57336812
5-N-(4-aminocyclohexyl)-7-N-[4-(benzenesulfonyl)phenyl]-3-bromopyrazolo[1,5-a]pyrimidine-5,7-diamine
CID 11284129
4-({5-[(4-aminocyclohexyl)amino]-3-bromopyrazolo[1,5-a]pyrimidin-7-yl}amino)-N,N-dimethylbenzene-1-sulfonamide
CID 11386640
N-(4-methylsulfonylphenyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine
CID 10172462
3-bromo-5-(2-chlorophenyl)-N-(4-(methylsulfonyl)phenyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 10435170
[8-(3-Methanesulfonyl-phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-phenyl-amine
CID 57502378
[8-(4-Methanesulfonyl-phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-phenyl-amine
CID 57502379
(3-Methanesulfonyl-phenyl)-[8-(4-methanesulfonyl-phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-amine
CID 57514091
(4-Methanesulfonyl-phenyl)-[8-(4-methanesulfonyl-phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-amine
CID 57514092
N-(2-methyl-4-pyridinyl)-5-(3-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 59186216
7-(2-Methylsulfonyl-1-phenylpropan-2-yl)-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine
CID 66964172
4-N-(5-fluoro-1H-indazol-3-yl)-2-N-(2-fluoro-4-methylsulfonylphenyl)pyrimidine-2,4-diamine
CID 71224766

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(4-methylsulfonylphenyl)-5-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 3-bromo-N-(4-methylsulfonylphenyl)-5-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-amine (CID 10414007) is 3-bromo-N-(4-methylsulfonylphenyl)-5-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 3-bromo-N-(4-methylsulfonylphenyl)-5-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 3-bromo-N-(4-methylsulfonylphenyl)-5-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-amine is CS(=O)(=O)c1ccc(Nc2cc(-c3cccc(C(F)(F)F)c3)nc3c(Br)cnn23)cc1.
What is the InChIKey of 3-bromo-N-(4-methylsulfonylphenyl)-5-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is HEWXNCQDZPKXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrF3N4O2S/c1-31(29,30)15-7-5-14(6-8-15)26-18-10-17(27-19-16(21)11-25-28(18)19)12-3-2-4-13(9-12)20(22,23)24/h2-11,26H,1H3.
What are the key properties of 3-bromo-N-(4-methylsulfonylphenyl)-5-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-amine?
3-bromo-N-(4-methylsulfonylphenyl)-5-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 511.32 g/mol, XLogP of 5.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(4-methylsulfonylphenyl)-5-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 10414007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).