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

C14H12BrF3N2O2 — CID 2916984

IUPAC[3-(3-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)N1N=C(c2cccc(Br)c2)CC1(O)C(F)(F)F
InChIInChI=1S/C14H12BrF3N2O2/c15-10-3-1-2-9(6-10)11-7-13(22,14(16,17)18)20(19-11)12(21)8-4-5-8/h1-3,6,8,22H,4-5,7H2
InChIKeyKZRAOMHIGHFPPL-UHFFFAOYSA-N
MW377.16 g/mol
LogP3.05
Rot. Bonds2

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

[3-(3-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-cyclopropylmethanone (PubChem CID 2916984) has the molecular formula C14H12BrF3N2O2 and a molecular weight of 377.16 g/mol. Its IUPAC name is [3-(3-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[3-(3-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-cyclopropylmethanone
PubChem CID2916984
Molecular FormulaC14H12BrF3N2O2
Molecular Weight377.16 g/mol
Exact Mass376.00
IUPAC Name[3-(3-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)N1N=C(c2cccc(Br)c2)CC1(O)C(F)(F)F
InChIInChI=1S/C14H12BrF3N2O2/c15-10-3-1-2-9(6-10)11-7-13(22,14(16,17)18)20(19-11)12(21)8-4-5-8/h1-3,6,8,22H,4-5,7H2
InChIKeyKZRAOMHIGHFPPL-UHFFFAOYSA-N
XLogP3.05
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.16
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazole-1-carboxylate
CID 2930958
cyclopropyl[5-hydroxy-5-(pentafluoroethyl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl]methanone
CID 3409093
[3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl](cyclopropyl)methanone
CID 3782913
cyclopropyl[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]methanone
CID 3147074
Cyclopropyl-[3-(4-fluoro-phenyl)-5-hydroxy-5-trifluoromethyl-4,5-dihydro-pyrazol-1-yl]-methanone
CID 3148316
1-[3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone
CID 2858885
1-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one
CID 2869417
3-(3-bromophenyl)-1-(phenylacetyl)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 2884116
1-[3-(2-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone
CID 145962134
1-[3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one
CID 2895049
1-[3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]-4-phenylbutan-1-one
CID 3322311
1-acetyl-3-(3-bromophenyl)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 2859040

Frequently Asked Questions

What is the IUPAC name of [3-(3-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-cyclopropylmethanone?
The IUPAC name of [3-(3-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-cyclopropylmethanone (CID 2916984) is [3-(3-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-cyclopropylmethanone.
What is the SMILES notation for [3-(3-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-cyclopropylmethanone?
The canonical SMILES for [3-(3-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-cyclopropylmethanone is O=C(C1CC1)N1N=C(c2cccc(Br)c2)CC1(O)C(F)(F)F.
What is the InChIKey of [3-(3-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-cyclopropylmethanone?
The InChIKey is KZRAOMHIGHFPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrF3N2O2/c15-10-3-1-2-9(6-10)11-7-13(22,14(16,17)18)20(19-11)12(21)8-4-5-8/h1-3,6,8,22H,4-5,7H2.
What are the key properties of [3-(3-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-cyclopropylmethanone?
[3-(3-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-cyclopropylmethanone has a molecular weight of 377.16 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 2916984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).