(2-bromophenyl)-[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone

C15H16BrF3N2O2 — CID 2869313

IUPAC(2-bromophenyl)-[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESCC(C)(C)C1(O)CC(C(F)(F)F)=NN1C(=O)c1ccccc1Br
InChIInChI=1S/C15H16BrF3N2O2/c1-13(2,3)14(23)8-11(15(17,18)19)20-21(14)12(22)9-6-4-5-7-10(9)16/h4-7,23H,8H2,1-3H3
InChIKeyHOOVUAMOVHEBQI-UHFFFAOYSA-N
MW393.20 g/mol
LogP3.95
Rot. Bonds1

About (2-bromophenyl)-[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone

(2-bromophenyl)-[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (PubChem CID 2869313) has the molecular formula C15H16BrF3N2O2 and a molecular weight of 393.20 g/mol. Its IUPAC name is (2-bromophenyl)-[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.

Molecular Properties

Compound Name(2-bromophenyl)-[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
PubChem CID2869313
Molecular FormulaC15H16BrF3N2O2
Molecular Weight393.20 g/mol
Exact Mass392.03
IUPAC Name(2-bromophenyl)-[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESCC(C)(C)C1(O)CC(C(F)(F)F)=NN1C(=O)c1ccccc1Br
InChIInChI=1S/C15H16BrF3N2O2/c1-13(2,3)14(23)8-11(15(17,18)19)20-21(14)12(22)9-6-4-5-7-10(9)16/h4-7,23H,8H2,1-3H3
InChIKeyHOOVUAMOVHEBQI-UHFFFAOYSA-N
XLogP3.95
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.20
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl)-[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The IUPAC name of (2-bromophenyl)-[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (CID 2869313) is (2-bromophenyl)-[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.
What is the SMILES notation for (2-bromophenyl)-[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The canonical SMILES for (2-bromophenyl)-[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is CC(C)(C)C1(O)CC(C(F)(F)F)=NN1C(=O)c1ccccc1Br.
What is the InChIKey of (2-bromophenyl)-[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The InChIKey is HOOVUAMOVHEBQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrF3N2O2/c1-13(2,3)14(23)8-11(15(17,18)19)20-21(14)12(22)9-6-4-5-7-10(9)16/h4-7,23H,8H2,1-3H3.
What are the key properties of (2-bromophenyl)-[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
(2-bromophenyl)-[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone has a molecular weight of 393.20 g/mol, XLogP of 3.95, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl)-[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is sourced from PubChem (CID 2869313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).