2-(4-bromophenyl)-1-(1-phenylpyrazol-3-yl)ethanone

C17H13BrN2O — CID 105078940

IUPAC2-(4-bromophenyl)-1-(1-phenylpyrazol-3-yl)ethanone
SMILESO=C(Cc1ccc(Br)cc1)c1ccn(-c2ccccc2)n1
InChIInChI=1S/C17H13BrN2O/c18-14-8-6-13(7-9-14)12-17(21)16-10-11-20(19-16)15-4-2-1-3-5-15/h1-11H,12H2
InChIKeyDYFBDGRACDKNTN-UHFFFAOYSA-N
MW341.21 g/mol
LogP4.06
Rot. Bonds4

About 2-(4-bromophenyl)-1-(1-phenylpyrazol-3-yl)ethanone

2-(4-bromophenyl)-1-(1-phenylpyrazol-3-yl)ethanone (PubChem CID 105078940) has the molecular formula C17H13BrN2O and a molecular weight of 341.21 g/mol. Its IUPAC name is 2-(4-bromophenyl)-1-(1-phenylpyrazol-3-yl)ethanone.

Molecular Properties

Compound Name2-(4-bromophenyl)-1-(1-phenylpyrazol-3-yl)ethanone
PubChem CID105078940
Molecular FormulaC17H13BrN2O
Molecular Weight341.21 g/mol
Exact Mass340.02
IUPAC Name2-(4-bromophenyl)-1-(1-phenylpyrazol-3-yl)ethanone
SMILESO=C(Cc1ccc(Br)cc1)c1ccn(-c2ccccc2)n1
InChIInChI=1S/C17H13BrN2O/c18-14-8-6-13(7-9-14)12-17(21)16-10-11-20(19-16)15-4-2-1-3-5-15/h1-11H,12H2
InChIKeyDYFBDGRACDKNTN-UHFFFAOYSA-N
XLogP4.06
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chlorophenyl)-1-(1-phenylpyrazol-3-yl)ethanone
CID 105078013
1-(1-phenylpyrazol-3-yl)-2-thiophen-3-ylethanone
CID 105091060
2-(3-bromothiophen-2-yl)-1-(1-phenylpyrazol-3-yl)ethanone
CID 105092789
1-phenyl-N'-(2-phenylacetyl)pyrazole-3-carbohydrazide
CID 46450468
ethane;1-phenylpyrazole-3-carboxylic acid
CID 177006873
3-(2-methylpyrazol-3-yl)-1-(1-phenylpyrazol-3-yl)propan-1-one
CID 103024371
N-[(3-bromophenyl)methyl]-1-phenylpyrazole-3-carboxamide
CID 55651159
2-[[1-(4-bromophenyl)pyrazole-3-carbonyl]amino]-2-phenylacetic acid
CID 154877134
3-methyl-1-(1-phenylpyrazol-3-yl)hexan-1-one
CID 105091340
4-ethylsulfonyl-1-(1-phenylpyrazol-3-yl)butan-1-one
CID 105103910
(3-bromofuran-2-yl)-(1-phenylpyrazol-3-yl)methanone
CID 105101622
methyl 2-[(1-phenylpyrazole-3-carbonyl)amino]acetate
CID 38021237

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-1-(1-phenylpyrazol-3-yl)ethanone?
The IUPAC name of 2-(4-bromophenyl)-1-(1-phenylpyrazol-3-yl)ethanone (CID 105078940) is 2-(4-bromophenyl)-1-(1-phenylpyrazol-3-yl)ethanone.
What is the SMILES notation for 2-(4-bromophenyl)-1-(1-phenylpyrazol-3-yl)ethanone?
The canonical SMILES for 2-(4-bromophenyl)-1-(1-phenylpyrazol-3-yl)ethanone is O=C(Cc1ccc(Br)cc1)c1ccn(-c2ccccc2)n1.
What is the InChIKey of 2-(4-bromophenyl)-1-(1-phenylpyrazol-3-yl)ethanone?
The InChIKey is DYFBDGRACDKNTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN2O/c18-14-8-6-13(7-9-14)12-17(21)16-10-11-20(19-16)15-4-2-1-3-5-15/h1-11H,12H2.
What are the key properties of 2-(4-bromophenyl)-1-(1-phenylpyrazol-3-yl)ethanone?
2-(4-bromophenyl)-1-(1-phenylpyrazol-3-yl)ethanone has a molecular weight of 341.21 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-1-(1-phenylpyrazol-3-yl)ethanone is sourced from PubChem (CID 105078940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).