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

C19H16BrF3N2O2 — CID 5156366

IUPAC(3-bromophenyl)-[5-(4-ethylphenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESCCc1ccc(C2(O)CC(C(F)(F)F)=NN2C(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C19H16BrF3N2O2/c1-2-12-6-8-14(9-7-12)18(27)11-16(19(21,22)23)24-25(18)17(26)13-4-3-5-15(20)10-13/h3-10,27H,2,11H2,1H3
InChIKeyPEYJIFUNIMYWND-UHFFFAOYSA-N
MW441.25 g/mol
LogP4.62
Rot. Bonds3

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

(3-bromophenyl)-[5-(4-ethylphenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (PubChem CID 5156366) has the molecular formula C19H16BrF3N2O2 and a molecular weight of 441.25 g/mol. Its IUPAC name is (3-bromophenyl)-[5-(4-ethylphenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.

Molecular Properties

Compound Name(3-bromophenyl)-[5-(4-ethylphenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
PubChem CID5156366
Molecular FormulaC19H16BrF3N2O2
Molecular Weight441.25 g/mol
Exact Mass440.03
IUPAC Name(3-bromophenyl)-[5-(4-ethylphenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESCCc1ccc(C2(O)CC(C(F)(F)F)=NN2C(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C19H16BrF3N2O2/c1-2-12-6-8-14(9-7-12)18(27)11-16(19(21,22)23)24-25(18)17(26)13-4-3-5-15(20)10-13/h3-10,27H,2,11H2,1H3
InChIKeyPEYJIFUNIMYWND-UHFFFAOYSA-N
XLogP4.62
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.25
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)-[5-(4-ethylphenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The IUPAC name of (3-bromophenyl)-[5-(4-ethylphenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (CID 5156366) is (3-bromophenyl)-[5-(4-ethylphenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.
What is the SMILES notation for (3-bromophenyl)-[5-(4-ethylphenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The canonical SMILES for (3-bromophenyl)-[5-(4-ethylphenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is CCc1ccc(C2(O)CC(C(F)(F)F)=NN2C(=O)c2cccc(Br)c2)cc1.
What is the InChIKey of (3-bromophenyl)-[5-(4-ethylphenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The InChIKey is PEYJIFUNIMYWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrF3N2O2/c1-2-12-6-8-14(9-7-12)18(27)11-16(19(21,22)23)24-25(18)17(26)13-4-3-5-15(20)10-13/h3-10,27H,2,11H2,1H3.
What are the key properties of (3-bromophenyl)-[5-(4-ethylphenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
(3-bromophenyl)-[5-(4-ethylphenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone has a molecular weight of 441.25 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl)-[5-(4-ethylphenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is sourced from PubChem (CID 5156366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).