[5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-piperidin-1-ylmethanone

C19H20BrF3N4O — CID 2883904

IUPAC[5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-piperidin-1-ylmethanone
SMILESO=C(c1cnn2c1NC(c1ccc(Br)cc1)CC2C(F)(F)F)N1CCCCC1
InChIInChI=1S/C19H20BrF3N4O/c20-13-6-4-12(5-7-13)15-10-16(19(21,22)23)27-17(25-15)14(11-24-27)18(28)26-8-2-1-3-9-26/h4-7,11,15-16,25H,1-3,8-10H2
InChIKeyYXOWXIOOCNMYTR-UHFFFAOYSA-N
MW457.29 g/mol
LogP4.93
Rot. Bonds2

About [5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-piperidin-1-ylmethanone

[5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-piperidin-1-ylmethanone (PubChem CID 2883904) has the molecular formula C19H20BrF3N4O and a molecular weight of 457.29 g/mol. Its IUPAC name is [5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-piperidin-1-ylmethanone
PubChem CID2883904
Molecular FormulaC19H20BrF3N4O
Molecular Weight457.29 g/mol
Exact Mass456.08
IUPAC Name[5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-piperidin-1-ylmethanone
SMILESO=C(c1cnn2c1NC(c1ccc(Br)cc1)CC2C(F)(F)F)N1CCCCC1
InChIInChI=1S/C19H20BrF3N4O/c20-13-6-4-12(5-7-13)15-10-16(19(21,22)23)27-17(25-15)14(11-24-27)18(28)26-8-2-1-3-9-26/h4-7,11,15-16,25H,1-3,8-10H2
InChIKeyYXOWXIOOCNMYTR-UHFFFAOYSA-N
XLogP4.93
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.29
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-3-yl]-piperidin-1-ylmethanone?
The IUPAC name of [5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-piperidin-1-ylmethanone (CID 2883904) is [5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-piperidin-1-ylmethanone is O=C(c1cnn2c1NC(c1ccc(Br)cc1)CC2C(F)(F)F)N1CCCCC1.
What is the InChIKey of [5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-piperidin-1-ylmethanone?
The InChIKey is YXOWXIOOCNMYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrF3N4O/c20-13-6-4-12(5-7-13)15-10-16(19(21,22)23)27-17(25-15)14(11-24-27)18(28)26-8-2-1-3-9-26/h4-7,11,15-16,25H,1-3,8-10H2.
What are the key properties of [5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-piperidin-1-ylmethanone?
[5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-piperidin-1-ylmethanone has a molecular weight of 457.29 g/mol, XLogP of 4.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 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-3-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 2883904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).