2-bromo-1-[5-(4-fluorophenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone

C17H14BrFN2O2 — CID 118726138

IUPAC2-bromo-1-[5-(4-fluorophenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESO=C(CBr)N1N=C(c2ccc(F)cc2)CC1c1ccccc1O
InChIInChI=1S/C17H14BrFN2O2/c18-10-17(23)21-15(13-3-1-2-4-16(13)22)9-14(20-21)11-5-7-12(19)8-6-11/h1-8,15,22H,9-10H2
InChIKeyKNMDTJQEAYPHQP-UHFFFAOYSA-N
MW377.21 g/mol
LogP3.60
Rot. Bonds3

About 2-bromo-1-[5-(4-fluorophenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone

2-bromo-1-[5-(4-fluorophenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 118726138) has the molecular formula C17H14BrFN2O2 and a molecular weight of 377.21 g/mol. Its IUPAC name is 2-bromo-1-[5-(4-fluorophenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[5-(4-fluorophenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID118726138
Molecular FormulaC17H14BrFN2O2
Molecular Weight377.21 g/mol
Exact Mass376.02
IUPAC Name2-bromo-1-[5-(4-fluorophenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESO=C(CBr)N1N=C(c2ccc(F)cc2)CC1c1ccccc1O
InChIInChI=1S/C17H14BrFN2O2/c18-10-17(23)21-15(13-3-1-2-4-16(13)22)9-14(20-21)11-5-7-12(19)8-6-11/h1-8,15,22H,9-10H2
InChIKeyKNMDTJQEAYPHQP-UHFFFAOYSA-N
XLogP3.60
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.21
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[(3R)-3-(2-hydroxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
CID 7172762
1-[(3R)-3-(2-fluorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone
CID 93226986
[(3R)-5-(4-fluorophenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(5-methyl-1,3-thiazol-4-yl)methanone
CID 40622341
1-[(3S)-3-(2-hydroxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 7172755
1-[5-(4-fluorophenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[methyl-(1-methylpiperidin-4-yl)amino]ethanone
CID 46154155
1-[5-(4-fluorophenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone
CID 46154154
2,2,2-trifluoro-1-[(3S)-3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 8007184
1-[5-(4-fluorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone
CID 42844621
1-[(3R)-3-(2-fluorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 98632075
4-[(3R)-3-(4-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 935727
4-[3-(4-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 3712844
1-[5-(4-fluorophenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 46031238

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[5-(4-fluorophenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 2-bromo-1-[5-(4-fluorophenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 118726138) is 2-bromo-1-[5-(4-fluorophenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 2-bromo-1-[5-(4-fluorophenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 2-bromo-1-[5-(4-fluorophenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is O=C(CBr)N1N=C(c2ccc(F)cc2)CC1c1ccccc1O.
What is the InChIKey of 2-bromo-1-[5-(4-fluorophenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is KNMDTJQEAYPHQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrFN2O2/c18-10-17(23)21-15(13-3-1-2-4-16(13)22)9-14(20-21)11-5-7-12(19)8-6-11/h1-8,15,22H,9-10H2.
What are the key properties of 2-bromo-1-[5-(4-fluorophenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
2-bromo-1-[5-(4-fluorophenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 377.21 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[5-(4-fluorophenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 118726138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).