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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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).