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

C18H14BrF3N2O2 — CID 2869549

IUPAC[3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2N=C(c3ccc(Br)cc3)CC2(O)C(F)(F)F)c1
InChIInChI=1S/C18H14BrF3N2O2/c1-11-3-2-4-13(9-11)16(25)24-17(26,18(20,21)22)10-15(23-24)12-5-7-14(19)8-6-12/h2-9,26H,10H2,1H3
InChIKeyXPOLWBHEMLWILY-UHFFFAOYSA-N
MW427.22 g/mol
LogP4.26
Rot. Bonds2

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

[3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methylphenyl)methanone (PubChem CID 2869549) has the molecular formula C18H14BrF3N2O2 and a molecular weight of 427.22 g/mol. Its IUPAC name is [3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methylphenyl)methanone.

Molecular Properties

Compound Name[3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methylphenyl)methanone
PubChem CID2869549
Molecular FormulaC18H14BrF3N2O2
Molecular Weight427.22 g/mol
Exact Mass426.02
IUPAC Name[3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2N=C(c3ccc(Br)cc3)CC2(O)C(F)(F)F)c1
InChIInChI=1S/C18H14BrF3N2O2/c1-11-3-2-4-13(9-11)16(25)24-17(26,18(20,21)22)10-15(23-24)12-5-7-14(19)8-6-12/h2-9,26H,10H2,1H3
InChIKeyXPOLWBHEMLWILY-UHFFFAOYSA-N
XLogP4.26
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.22
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methylphenyl)methanone?
The IUPAC name of [3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methylphenyl)methanone (CID 2869549) is [3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methylphenyl)methanone.
What is the SMILES notation for [3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methylphenyl)methanone?
The canonical SMILES for [3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methylphenyl)methanone is Cc1cccc(C(=O)N2N=C(c3ccc(Br)cc3)CC2(O)C(F)(F)F)c1.
What is the InChIKey of [3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methylphenyl)methanone?
The InChIKey is XPOLWBHEMLWILY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrF3N2O2/c1-11-3-2-4-13(9-11)16(25)24-17(26,18(20,21)22)10-15(23-24)12-5-7-14(19)8-6-12/h2-9,26H,10H2,1H3.
What are the key properties of [3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methylphenyl)methanone?
[3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methylphenyl)methanone has a molecular weight of 427.22 g/mol, XLogP of 4.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methylphenyl)methanone is sourced from PubChem (CID 2869549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).