[3-bromo-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-morpholin-4-ylmethanone

C18H18BrF3N4O2 — CID 2884765

IUPAC[3-bromo-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-morpholin-4-ylmethanone
SMILESO=C(c1nn2c(c1Br)NC(c1ccccc1)CC2C(F)(F)F)N1CCOCC1
InChIInChI=1S/C18H18BrF3N4O2/c19-14-15(17(27)25-6-8-28-9-7-25)24-26-13(18(20,21)22)10-12(23-16(14)26)11-4-2-1-3-5-11/h1-5,12-13,23H,6-10H2
InChIKeyQRWGMXFAQDFDSY-UHFFFAOYSA-N
MW459.27 g/mol
LogP3.78
Rot. Bonds2

About [3-bromo-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-morpholin-4-ylmethanone

[3-bromo-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-morpholin-4-ylmethanone (PubChem CID 2884765) has the molecular formula C18H18BrF3N4O2 and a molecular weight of 459.27 g/mol. Its IUPAC name is [3-bromo-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[3-bromo-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-morpholin-4-ylmethanone
PubChem CID2884765
Molecular FormulaC18H18BrF3N4O2
Molecular Weight459.27 g/mol
Exact Mass458.06
IUPAC Name[3-bromo-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-morpholin-4-ylmethanone
SMILESO=C(c1nn2c(c1Br)NC(c1ccccc1)CC2C(F)(F)F)N1CCOCC1
InChIInChI=1S/C18H18BrF3N4O2/c19-14-15(17(27)25-6-8-28-9-7-25)24-26-13(18(20,21)22)10-12(23-16(14)26)11-4-2-1-3-5-11/h1-5,12-13,23H,6-10H2
InChIKeyQRWGMXFAQDFDSY-UHFFFAOYSA-N
XLogP3.78
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.27
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-bromo-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-morpholin-4-ylmethanone?
The IUPAC name of [3-bromo-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-morpholin-4-ylmethanone (CID 2884765) is [3-bromo-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [3-bromo-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [3-bromo-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-morpholin-4-ylmethanone is O=C(c1nn2c(c1Br)NC(c1ccccc1)CC2C(F)(F)F)N1CCOCC1.
What is the InChIKey of [3-bromo-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-morpholin-4-ylmethanone?
The InChIKey is QRWGMXFAQDFDSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrF3N4O2/c19-14-15(17(27)25-6-8-28-9-7-25)24-26-13(18(20,21)22)10-12(23-16(14)26)11-4-2-1-3-5-11/h1-5,12-13,23H,6-10H2.
What are the key properties of [3-bromo-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-morpholin-4-ylmethanone?
[3-bromo-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-morpholin-4-ylmethanone has a molecular weight of 459.27 g/mol, XLogP of 3.78, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 2884765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).