[4-bromo-3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]-[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]methanone

C20H23BrF3N3O2 — CID 70848702

IUPAC[4-bromo-3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]-[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]methanone
SMILESCC(C)(O)CC1CCN(C(=O)c2[nH]nc(-c3cccc(C(F)(F)F)c3)c2Br)CC1
InChIInChI=1S/C20H23BrF3N3O2/c1-19(2,29)11-12-6-8-27(9-7-12)18(28)17-15(21)16(25-26-17)13-4-3-5-14(10-13)20(22,23)24/h3-5,10,12,29H,6-9,11H2,1-2H3,(H,25,26)
InChIKeyQBYNQAWBWBKWAK-UHFFFAOYSA-N
MW474.32 g/mol
LogP4.87
Rot. Bonds4

About [4-bromo-3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]-[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]methanone

[4-bromo-3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]-[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]methanone (PubChem CID 70848702) has the molecular formula C20H23BrF3N3O2 and a molecular weight of 474.32 g/mol. Its IUPAC name is [4-bromo-3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]-[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-bromo-3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]-[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]methanone
PubChem CID70848702
Molecular FormulaC20H23BrF3N3O2
Molecular Weight474.32 g/mol
Exact Mass473.09
IUPAC Name[4-bromo-3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]-[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]methanone
SMILESCC(C)(O)CC1CCN(C(=O)c2[nH]nc(-c3cccc(C(F)(F)F)c3)c2Br)CC1
InChIInChI=1S/C20H23BrF3N3O2/c1-19(2,29)11-12-6-8-27(9-7-12)18(28)17-15(21)16(25-26-17)13-4-3-5-14(10-13)20(22,23)24/h3-5,10,12,29H,6-9,11H2,1-2H3,(H,25,26)
InChIKeyQBYNQAWBWBKWAK-UHFFFAOYSA-N
XLogP4.87
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.32
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-bromo-3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]-[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]methanone?
The IUPAC name of [4-bromo-3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]-[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]methanone (CID 70848702) is [4-bromo-3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]-[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]methanone.
What is the SMILES notation for [4-bromo-3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]-[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]methanone?
The canonical SMILES for [4-bromo-3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]-[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]methanone is CC(C)(O)CC1CCN(C(=O)c2[nH]nc(-c3cccc(C(F)(F)F)c3)c2Br)CC1.
What is the InChIKey of [4-bromo-3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]-[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]methanone?
The InChIKey is QBYNQAWBWBKWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrF3N3O2/c1-19(2,29)11-12-6-8-27(9-7-12)18(28)17-15(21)16(25-26-17)13-4-3-5-14(10-13)20(22,23)24/h3-5,10,12,29H,6-9,11H2,1-2H3,(H,25,26).
What are the key properties of [4-bromo-3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]-[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]methanone?
[4-bromo-3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]-[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]methanone has a molecular weight of 474.32 g/mol, XLogP of 4.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]-[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]methanone is sourced from PubChem (CID 70848702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).