[3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone

C19H16BrF3N4O — CID 1069849

IUPAC[3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone
SMILESO=C(c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Br)N1CCCCC1
InChIInChI=1S/C19H16BrF3N4O/c20-15-16(18(28)26-9-5-2-6-10-26)25-27-14(19(21,22)23)11-13(24-17(15)27)12-7-3-1-4-8-12/h1,3-4,7-8,11H,2,5-6,9-10H2
InChIKeyXDTQQYCXNJYNME-UHFFFAOYSA-N
MW453.26 g/mol
LogP4.80
Rot. Bonds2

About [3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone

[3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone (PubChem CID 1069849) has the molecular formula C19H16BrF3N4O and a molecular weight of 453.26 g/mol. Its IUPAC name is [3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone
PubChem CID1069849
Molecular FormulaC19H16BrF3N4O
Molecular Weight453.26 g/mol
Exact Mass452.05
IUPAC Name[3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone
SMILESO=C(c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Br)N1CCCCC1
InChIInChI=1S/C19H16BrF3N4O/c20-15-16(18(28)26-9-5-2-6-10-26)25-27-14(19(21,22)23)11-13(24-17(15)27)12-7-3-1-4-8-12/h1,3-4,7-8,11H,2,5-6,9-10H2
InChIKeyXDTQQYCXNJYNME-UHFFFAOYSA-N
XLogP4.80
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.26
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone?
The IUPAC name of [3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone (CID 1069849) is [3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone is O=C(c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Br)N1CCCCC1.
What is the InChIKey of [3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone?
The InChIKey is XDTQQYCXNJYNME-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrF3N4O/c20-15-16(18(28)26-9-5-2-6-10-26)25-27-14(19(21,22)23)11-13(24-17(15)27)12-7-3-1-4-8-12/h1,3-4,7-8,11H,2,5-6,9-10H2.
What are the key properties of [3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone?
[3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone has a molecular weight of 453.26 g/mol, XLogP of 4.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 1069849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).