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

C18H14BrF3N2O2 — CID 577012

IUPAC[5-(4-bromophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2N=C(C(F)(F)F)CC2(O)c2ccc(Br)cc2)c1
InChIInChI=1S/C18H14BrF3N2O2/c1-11-3-2-4-12(9-11)16(25)24-17(26,10-15(23-24)18(20,21)22)13-5-7-14(19)8-6-13/h2-9,26H,10H2,1H3
InChIKeyUQGRWWZLUYMJLG-UHFFFAOYSA-N
MW427.22 g/mol
LogP4.37
Rot. Bonds2

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

[5-(4-bromophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methylphenyl)methanone (PubChem CID 577012) has the molecular formula C18H14BrF3N2O2 and a molecular weight of 427.22 g/mol. Its IUPAC name is [5-(4-bromophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methylphenyl)methanone.

Molecular Properties

Compound Name[5-(4-bromophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methylphenyl)methanone
PubChem CID577012
Molecular FormulaC18H14BrF3N2O2
Molecular Weight427.22 g/mol
Exact Mass426.02
IUPAC Name[5-(4-bromophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2N=C(C(F)(F)F)CC2(O)c2ccc(Br)cc2)c1
InChIInChI=1S/C18H14BrF3N2O2/c1-11-3-2-4-12(9-11)16(25)24-17(26,10-15(23-24)18(20,21)22)13-5-7-14(19)8-6-13/h2-9,26H,10H2,1H3
InChIKeyUQGRWWZLUYMJLG-UHFFFAOYSA-N
XLogP4.37
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 ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[5-(4-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-phenylmethanone
CID 2859494
[5-(4-fluorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone
CID 3113607
1-(4-bromobenzoyl)-3-methyl-5-phenyl-4,5-dihydro-1H-pyrazol-5-ol
CID 2884136
1-(4-bromobenzoyl)-3-ethyl-5-phenyl-4,5-dihydro-1H-pyrazol-5-ol
CID 3107190
(3-bromophenyl)-[5-(4-bromophenyl)-3-ethyl-5-hydroxy-4H-pyrazol-1-yl]methanone
CID 3115676
1-(2-bromobenzoyl)-5-(4-bromophenyl)-3-ethyl-4,5-dihydro-1H-pyrazol-5-ol
CID 3115677
5-(4-Bromophenyl)-3-ethyl-1-(4-methylbenzoyl)-4,5-dihydro-1H-pyrazol-5-OL
CID 3120301
2-Pyrazolin-5-ol, 1-(2-fluorobenzoyl)-3-trifluoromethyl-5-phenyl-
CID 579539
1-benzoyl-5-phenyl-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 2845036
[3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methylphenyl)methanone
CID 2869549
1-(2-bromobenzoyl)-3-phenyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 2884856
(4-bromophenyl)-[3-ethyl-5-hydroxy-5-(4-methylphenyl)-4H-pyrazol-1-yl]methanone
CID 3113616

Frequently Asked Questions

What is the IUPAC name of [5-(4-bromophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methylphenyl)methanone?
The IUPAC name of [5-(4-bromophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methylphenyl)methanone (CID 577012) is [5-(4-bromophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methylphenyl)methanone.
What is the SMILES notation for [5-(4-bromophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methylphenyl)methanone?
The canonical SMILES for [5-(4-bromophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methylphenyl)methanone is Cc1cccc(C(=O)N2N=C(C(F)(F)F)CC2(O)c2ccc(Br)cc2)c1.
What is the InChIKey of [5-(4-bromophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methylphenyl)methanone?
The InChIKey is UQGRWWZLUYMJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrF3N2O2/c1-11-3-2-4-12(9-11)16(25)24-17(26,10-15(23-24)18(20,21)22)13-5-7-14(19)8-6-13/h2-9,26H,10H2,1H3.
What are the key properties of [5-(4-bromophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methylphenyl)methanone?
[5-(4-bromophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methylphenyl)methanone has a molecular weight of 427.22 g/mol, XLogP of 4.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-bromophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methylphenyl)methanone is sourced from PubChem (CID 577012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).