3-bromo-N-(3-hydroxyphenyl)-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

C20H12BrF3N4O2 — CID 1049302

IUPAC3-bromo-N-(3-hydroxyphenyl)-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(Nc1cccc(O)c1)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Br
InChIInChI=1S/C20H12BrF3N4O2/c21-16-17(19(30)25-12-7-4-8-13(29)9-12)27-28-15(20(22,23)24)10-14(26-18(16)28)11-5-2-1-3-6-11/h1-10,29H,(H,25,30)
InChIKeyRORSRTBXSGEHFJ-UHFFFAOYSA-N
MW477.24 g/mol
LogP5.14
Rot. Bonds3

About 3-bromo-N-(3-hydroxyphenyl)-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

3-bromo-N-(3-hydroxyphenyl)-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 1049302) has the molecular formula C20H12BrF3N4O2 and a molecular weight of 477.24 g/mol. Its IUPAC name is 3-bromo-N-(3-hydroxyphenyl)-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name3-bromo-N-(3-hydroxyphenyl)-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID1049302
Molecular FormulaC20H12BrF3N4O2
Molecular Weight477.24 g/mol
Exact Mass476.01
IUPAC Name3-bromo-N-(3-hydroxyphenyl)-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(Nc1cccc(O)c1)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Br
InChIInChI=1S/C20H12BrF3N4O2/c21-16-17(19(30)25-12-7-4-8-13(29)9-12)27-28-15(20(22,23)24)10-14(26-18(16)28)11-5-2-1-3-6-11/h1-10,29H,(H,25,30)
InChIKeyRORSRTBXSGEHFJ-UHFFFAOYSA-N
XLogP5.14
TPSA79.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.24
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(3-hydroxyphenyl)-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 3-bromo-N-(3-hydroxyphenyl)-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 1049302) is 3-bromo-N-(3-hydroxyphenyl)-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 3-bromo-N-(3-hydroxyphenyl)-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 3-bromo-N-(3-hydroxyphenyl)-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is O=C(Nc1cccc(O)c1)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Br.
What is the InChIKey of 3-bromo-N-(3-hydroxyphenyl)-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is RORSRTBXSGEHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12BrF3N4O2/c21-16-17(19(30)25-12-7-4-8-13(29)9-12)27-28-15(20(22,23)24)10-14(26-18(16)28)11-5-2-1-3-6-11/h1-10,29H,(H,25,30).
What are the key properties of 3-bromo-N-(3-hydroxyphenyl)-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
3-bromo-N-(3-hydroxyphenyl)-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 477.24 g/mol, XLogP of 5.14, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(3-hydroxyphenyl)-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 1049302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).