1-[5-(3-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2,2,2-trifluoroethanone

C12H10BrF3N2O2 — CID 3113636

IUPAC1-[5-(3-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2,2,2-trifluoroethanone
SMILESCC1=NN(C(=O)C(F)(F)F)C(O)(c2cccc(Br)c2)C1
InChIInChI=1S/C12H10BrF3N2O2/c1-7-6-11(20,8-3-2-4-9(13)5-8)18(17-7)10(19)12(14,15)16/h2-5,20H,6H2,1H3
InChIKeyVTRFLPOGOVYVBV-UHFFFAOYSA-N
MW351.12 g/mol
LogP2.76
Rot. Bonds1

About 1-[5-(3-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2,2,2-trifluoroethanone

1-[5-(3-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2,2,2-trifluoroethanone (PubChem CID 3113636) has the molecular formula C12H10BrF3N2O2 and a molecular weight of 351.12 g/mol. Its IUPAC name is 1-[5-(3-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[5-(3-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2,2,2-trifluoroethanone
PubChem CID3113636
Molecular FormulaC12H10BrF3N2O2
Molecular Weight351.12 g/mol
Exact Mass349.99
IUPAC Name1-[5-(3-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2,2,2-trifluoroethanone
SMILESCC1=NN(C(=O)C(F)(F)F)C(O)(c2cccc(Br)c2)C1
InChIInChI=1S/C12H10BrF3N2O2/c1-7-6-11(20,8-3-2-4-9(13)5-8)18(17-7)10(19)12(14,15)16/h2-5,20H,6H2,1H3
InChIKeyVTRFLPOGOVYVBV-UHFFFAOYSA-N
XLogP2.76
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.12
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[5-(3-bromophenyl)-5-hydroxy-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl](phenyl)methanone
CID 3493734
1-[5-(4-fluorophenyl)-5-hydroxy-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]propan-1-one
CID 4651837
(3-bromophenyl)-[5-(4-ethylphenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 5156366
1-(3-bromobenzoyl)-3-butyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 46741842
5-(4-bromophenyl)-3-methyl-1-(3-phenylpropanoyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 2884186
1-[5-(4-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-4-phenylbutan-1-one
CID 2884702
5-(4-bromophenyl)-1-isobutyryl-3-methyl-4,5-dihydro-1H-pyrazol-5-ol
CID 2884473
5-(4-bromophenyl)-3-ethyl-1-isobutyryl-4,5-dihydro-1H-pyrazol-5-ol
CID 3115682
5-(4-bromophenyl)-3-ethyl-1-propionyl-4,5-dihydro-1H-pyrazol-5-ol
CID 3408075
5-(4-bromophenyl)-3-methyl-1-(phenylacetyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 4539336
1-acetyl-3-(3-bromophenyl)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 2859040
3-[5-(4-fluorophenyl)-5-hydroxy-3-methyl-4,5-dihydro-1H-pyrazol-1-yl]-3-oxopropanenitrile
CID 2980193

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[5-(3-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2,2,2-trifluoroethanone (CID 3113636) is 1-[5-(3-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[5-(3-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[5-(3-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2,2,2-trifluoroethanone is CC1=NN(C(=O)C(F)(F)F)C(O)(c2cccc(Br)c2)C1.
What is the InChIKey of 1-[5-(3-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is VTRFLPOGOVYVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrF3N2O2/c1-7-6-11(20,8-3-2-4-9(13)5-8)18(17-7)10(19)12(14,15)16/h2-5,20H,6H2,1H3.
What are the key properties of 1-[5-(3-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2,2,2-trifluoroethanone?
1-[5-(3-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 351.12 g/mol, XLogP of 2.76, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 3113636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).