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

C18H18BrF3N4O2 — CID 3133878

IUPAC[5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-morpholin-4-ylmethanone
SMILESO=C(c1cc2n(n1)C(C(F)(F)F)CC(c1ccc(Br)cc1)N2)N1CCOCC1
InChIInChI=1S/C18H18BrF3N4O2/c19-12-3-1-11(2-4-12)13-9-15(18(20,21)22)26-16(23-13)10-14(24-26)17(27)25-5-7-28-8-6-25/h1-4,10,13,15,23H,5-9H2
InChIKeyFIRLGIFZYXJHFS-UHFFFAOYSA-N
MW459.27 g/mol
LogP3.78
Rot. Bonds2

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

[5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-morpholin-4-ylmethanone (PubChem CID 3133878) has the molecular formula C18H18BrF3N4O2 and a molecular weight of 459.27 g/mol. Its IUPAC name is [5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-morpholin-4-ylmethanone
PubChem CID3133878
Molecular FormulaC18H18BrF3N4O2
Molecular Weight459.27 g/mol
Exact Mass458.06
IUPAC Name[5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-morpholin-4-ylmethanone
SMILESO=C(c1cc2n(n1)C(C(F)(F)F)CC(c1ccc(Br)cc1)N2)N1CCOCC1
InChIInChI=1S/C18H18BrF3N4O2/c19-12-3-1-11(2-4-12)13-9-15(18(20,21)22)26-16(23-13)10-14(24-26)17(27)25-5-7-28-8-6-25/h1-4,10,13,15,23H,5-9H2
InChIKeyFIRLGIFZYXJHFS-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 [5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-morpholin-4-ylmethanone?
The IUPAC name of [5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-morpholin-4-ylmethanone (CID 3133878) is [5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-morpholin-4-ylmethanone is O=C(c1cc2n(n1)C(C(F)(F)F)CC(c1ccc(Br)cc1)N2)N1CCOCC1.
What is the InChIKey of [5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-morpholin-4-ylmethanone?
The InChIKey is FIRLGIFZYXJHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrF3N4O2/c19-12-3-1-11(2-4-12)13-9-15(18(20,21)22)26-16(23-13)10-14(24-26)17(27)25-5-7-28-8-6-25/h1-4,10,13,15,23H,5-9H2.
What are the key properties of [5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-morpholin-4-ylmethanone?
[5-(4-bromophenyl)-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 [5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 3133878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).