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

C18H14BrF3N2O3 — CID 2917388

IUPAC[3-(3-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2N=C(c3cccc(Br)c3)CC2(O)C(F)(F)F)cc1
InChIInChI=1S/C18H14BrF3N2O3/c1-27-14-7-5-11(6-8-14)16(25)24-17(26,18(20,21)22)10-15(23-24)12-3-2-4-13(19)9-12/h2-9,26H,10H2,1H3
InChIKeyIALIIKWONGTJQF-UHFFFAOYSA-N
MW443.22 g/mol
LogP3.96
Rot. Bonds3

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

[3-(3-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-methoxyphenyl)methanone (PubChem CID 2917388) has the molecular formula C18H14BrF3N2O3 and a molecular weight of 443.22 g/mol. Its IUPAC name is [3-(3-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[3-(3-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-methoxyphenyl)methanone
PubChem CID2917388
Molecular FormulaC18H14BrF3N2O3
Molecular Weight443.22 g/mol
Exact Mass442.01
IUPAC Name[3-(3-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2N=C(c3cccc(Br)c3)CC2(O)C(F)(F)F)cc1
InChIInChI=1S/C18H14BrF3N2O3/c1-27-14-7-5-11(6-8-14)16(25)24-17(26,18(20,21)22)10-15(23-24)12-3-2-4-13(19)9-12/h2-9,26H,10H2,1H3
InChIKeyIALIIKWONGTJQF-UHFFFAOYSA-N
XLogP3.96
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.22
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(3-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-methoxyphenyl)methanone?
The IUPAC name of [3-(3-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-methoxyphenyl)methanone (CID 2917388) is [3-(3-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [3-(3-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [3-(3-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)N2N=C(c3cccc(Br)c3)CC2(O)C(F)(F)F)cc1.
What is the InChIKey of [3-(3-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-methoxyphenyl)methanone?
The InChIKey is IALIIKWONGTJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrF3N2O3/c1-27-14-7-5-11(6-8-14)16(25)24-17(26,18(20,21)22)10-15(23-24)12-3-2-4-13(19)9-12/h2-9,26H,10H2,1H3.
What are the key properties of [3-(3-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-methoxyphenyl)methanone?
[3-(3-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-methoxyphenyl)methanone has a molecular weight of 443.22 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 2917388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).