1-(3-bromo-4-fluorophenyl)ethanone;5-(3-bromo-4-fluorophenyl)-1-methylpyrazole;3-(3-bromo-4-fluorophenyl)-3-oxopropanal;5-(3-bromo-4-fluorophenyl)-1H-pyrazole;1-[2-fluoro-5-(2-methylpyrazol-3-yl)phenyl]piperazine

C50H43Br4F5N8O3 — CID 161402093

IUPAC1-(3-bromo-4-fluorophenyl)ethanone;5-(3-bromo-4-fluorophenyl)-1-methylpyrazole;3-(3-bromo-4-fluorophenyl)-3-oxopropanal;5-(3-bromo-4-fluorophenyl)-1H-pyrazole;1-[2-fluoro-5-(2-methylpyrazol-3-yl)phenyl]piperazine
SMILESCC(=O)c1ccc(F)c(Br)c1.Cn1nccc1-c1ccc(F)c(Br)c1.Cn1nccc1-c1ccc(F)c(N2CCNCC2)c1.Fc1ccc(-c2ccn[nH]2)cc1Br.O=CCC(=O)c1ccc(F)c(Br)c1
InChIInChI=1S/C14H17FN4.C10H8BrFN2.C9H6BrFN2.C9H6BrFO2.C8H6BrFO/c1-18-13(4-5-17-18)11-2-3-12(15)14(10-11)19-8-6-16-7-9-19;1-14-10(4-5-13-14)7-2-3-9(12)8(11)6-7;10-7-5-6(1-2-8(7)11)9-3-4-12-13-9;10-7-5-6(1-2-8(7)11)9(13)3-4-12;1-5(11)6-2-3-8(10)7(9)4-6/h2-5,10,16H,6-9H2,1H3;2-6H,1H3;1-5H,(H,12,13);1-2,4-5H,3H2;2-4H,1H3
InChIKeyVUJFLNVDGLPSRP-UHFFFAOYSA-N
MW1218.55 g/mol
LogP12.75
Rot. Bonds8

About 1-(3-bromo-4-fluorophenyl)ethanone;5-(3-bromo-4-fluorophenyl)-1-methylpyrazole;3-(3-bromo-4-fluorophenyl)-3-oxopropanal;5-(3-bromo-4-fluorophenyl)-1H-pyrazole;1-[2-fluoro-5-(2-methylpyrazol-3-yl)phenyl]piperazine

1-(3-bromo-4-fluorophenyl)ethanone;5-(3-bromo-4-fluorophenyl)-1-methylpyrazole;3-(3-bromo-4-fluorophenyl)-3-oxopropanal;5-(3-bromo-4-fluorophenyl)-1H-pyrazole;1-[2-fluoro-5-(2-methylpyrazol-3-yl)phenyl]piperazine (PubChem CID 161402093) has the molecular formula C50H43Br4F5N8O3 and a molecular weight of 1218.55 g/mol. Its IUPAC name is 1-(3-bromo-4-fluorophenyl)ethanone;5-(3-bromo-4-fluorophenyl)-1-methylpyrazole;3-(3-bromo-4-fluorophenyl)-3-oxopropanal;5-(3-bromo-4-fluorophenyl)-1H-pyrazole;1-[2-fluoro-5-(2-methylpyrazol-3-yl)phenyl]piperazine.

Molecular Properties

Compound Name1-(3-bromo-4-fluorophenyl)ethanone;5-(3-bromo-4-fluorophenyl)-1-methylpyrazole;3-(3-bromo-4-fluorophenyl)-3-oxopropanal;5-(3-bromo-4-fluorophenyl)-1H-pyrazole;1-[2-fluoro-5-(2-methylpyrazol-3-yl)phenyl]piperazine
PubChem CID161402093
Molecular FormulaC50H43Br4F5N8O3
Molecular Weight1218.55 g/mol
Exact Mass1214.01
IUPAC Name1-(3-bromo-4-fluorophenyl)ethanone;5-(3-bromo-4-fluorophenyl)-1-methylpyrazole;3-(3-bromo-4-fluorophenyl)-3-oxopropanal;5-(3-bromo-4-fluorophenyl)-1H-pyrazole;1-[2-fluoro-5-(2-methylpyrazol-3-yl)phenyl]piperazine
SMILESCC(=O)c1ccc(F)c(Br)c1.Cn1nccc1-c1ccc(F)c(Br)c1.Cn1nccc1-c1ccc(F)c(N2CCNCC2)c1.Fc1ccc(-c2ccn[nH]2)cc1Br.O=CCC(=O)c1ccc(F)c(Br)c1
InChIInChI=1S/C14H17FN4.C10H8BrFN2.C9H6BrFN2.C9H6BrFO2.C8H6BrFO/c1-18-13(4-5-17-18)11-2-3-12(15)14(10-11)19-8-6-16-7-9-19;1-14-10(4-5-13-14)7-2-3-9(12)8(11)6-7;10-7-5-6(1-2-8(7)11)9-3-4-12-13-9;10-7-5-6(1-2-8(7)11)9(13)3-4-12;1-5(11)6-2-3-8(10)7(9)4-6/h2-5,10,16H,6-9H2,1H3;2-6H,1H3;1-5H,(H,12,13);1-2,4-5H,3H2;2-4H,1H3
InChIKeyVUJFLNVDGLPSRP-UHFFFAOYSA-N
XLogP12.75
TPSA130.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001218.55
LogP ≤ 512.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-(3-bromo-4-fluorophenyl)ethanone;5-(3-bromo-4-fluorophenyl)-1-methylpyrazole;3-(3-bromo-4-fluorophenyl)-3-oxopropanal;5-(3-bromo-4-fluorophenyl)-1H-pyrazole;1-[2-fluoro-5-(2-methylpyrazol-3-yl)phenyl]piperazine with MolForge

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Related Compounds

4-bromo-2-(1,1-difluoroethyl)-1-fluorobenzene;1-(5-bromo-2-fluorophenyl)ethanone;4-[3-(1,1-difluoroethyl)-4-fluorophenyl]-1H-pyrazole;2-[[4-[3-(1,1-difluoroethyl)-4-fluorophenyl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane;4-[3-(1,1-difluoroethyl)-4-fluorophenyl]-1-(1H-pyrazol-5-ylmethyl)pyrazole
CID 158286042
4-bromo-2-(difluoromethyl)-1-fluorobenzene;5-bromo-2-fluorobenzaldehyde;4-[3-(difluoromethyl)-4-fluorophenyl]-1H-pyrazole;2-[[4-[3-(difluoromethyl)-4-fluorophenyl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane;3-[[4-[3-(difluoromethyl)-4-fluorophenyl]pyrazol-1-yl]methyl]-1-methylpyrazole
CID 158383652
1-bromo-2,4-difluorobenzene;1-(5-bromo-2,4-difluorophenyl)ethanone;5-bromo-6-fluoro-1,3-dimethylindazole;5-bromo-6-fluoro-3-methyl-2H-indazole;1-[5-[(3,5-dimethylpyrazol-1-yl)methyl]-2-fluorophenyl]piperazine;6-fluoro-1,3-dimethyl-5-piperazin-1-ylindazole
CID 159762799
5-bromo-2,3-difluorobenzaldehyde;1-(5-bromo-2,3-difluorophenyl)-N-methoxymethanimine;5-bromo-7-fluoro-1H-indazole;5-bromo-7-fluoro-2-methylindazole;7-fluoro-2-methylindazol-5-amine;N-(7-fluoro-2-methylindazol-5-yl)-1,1-diphenylmethanimine;hydrochloride
CID 168398394

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-fluorophenyl)ethanone;5-(3-bromo-4-fluorophenyl)-1-methylpyrazole;3-(3-bromo-4-fluorophenyl)-3-oxopropanal;5-(3-bromo-4-fluorophenyl)-1H-pyrazole;1-[2-fluoro-5-(2-methylpyrazol-3-yl)phenyl]piperazine?
The IUPAC name of 1-(3-bromo-4-fluorophenyl)ethanone;5-(3-bromo-4-fluorophenyl)-1-methylpyrazole;3-(3-bromo-4-fluorophenyl)-3-oxopropanal;5-(3-bromo-4-fluorophenyl)-1H-pyrazole;1-[2-fluoro-5-(2-methylpyrazol-3-yl)phenyl]piperazine (CID 161402093) is 1-(3-bromo-4-fluorophenyl)ethanone;5-(3-bromo-4-fluorophenyl)-1-methylpyrazole;3-(3-bromo-4-fluorophenyl)-3-oxopropanal;5-(3-bromo-4-fluorophenyl)-1H-pyrazole;1-[2-fluoro-5-(2-methylpyrazol-3-yl)phenyl]piperazine.
What is the SMILES notation for 1-(3-bromo-4-fluorophenyl)ethanone;5-(3-bromo-4-fluorophenyl)-1-methylpyrazole;3-(3-bromo-4-fluorophenyl)-3-oxopropanal;5-(3-bromo-4-fluorophenyl)-1H-pyrazole;1-[2-fluoro-5-(2-methylpyrazol-3-yl)phenyl]piperazine?
The canonical SMILES for 1-(3-bromo-4-fluorophenyl)ethanone;5-(3-bromo-4-fluorophenyl)-1-methylpyrazole;3-(3-bromo-4-fluorophenyl)-3-oxopropanal;5-(3-bromo-4-fluorophenyl)-1H-pyrazole;1-[2-fluoro-5-(2-methylpyrazol-3-yl)phenyl]piperazine is CC(=O)c1ccc(F)c(Br)c1.Cn1nccc1-c1ccc(F)c(Br)c1.Cn1nccc1-c1ccc(F)c(N2CCNCC2)c1.Fc1ccc(-c2ccn[nH]2)cc1Br.O=CCC(=O)c1ccc(F)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-fluorophenyl)ethanone;5-(3-bromo-4-fluorophenyl)-1-methylpyrazole;3-(3-bromo-4-fluorophenyl)-3-oxopropanal;5-(3-bromo-4-fluorophenyl)-1H-pyrazole;1-[2-fluoro-5-(2-methylpyrazol-3-yl)phenyl]piperazine?
The InChIKey is VUJFLNVDGLPSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN4.C10H8BrFN2.C9H6BrFN2.C9H6BrFO2.C8H6BrFO/c1-18-13(4-5-17-18)11-2-3-12(15)14(10-11)19-8-6-16-7-9-19;1-14-10(4-5-13-14)7-2-3-9(12)8(11)6-7;10-7-5-6(1-2-8(7)11)9-3-4-12-13-9;10-7-5-6(1-2-8(7)11)9(13)3-4-12;1-5(11)6-2-3-8(10)7(9)4-6/h2-5,10,16H,6-9H2,1H3;2-6H,1H3;1-5H,(H,12,13);1-2,4-5H,3H2;2-4H,1H3.
What are the key properties of 1-(3-bromo-4-fluorophenyl)ethanone;5-(3-bromo-4-fluorophenyl)-1-methylpyrazole;3-(3-bromo-4-fluorophenyl)-3-oxopropanal;5-(3-bromo-4-fluorophenyl)-1H-pyrazole;1-[2-fluoro-5-(2-methylpyrazol-3-yl)phenyl]piperazine?
1-(3-bromo-4-fluorophenyl)ethanone;5-(3-bromo-4-fluorophenyl)-1-methylpyrazole;3-(3-bromo-4-fluorophenyl)-3-oxopropanal;5-(3-bromo-4-fluorophenyl)-1H-pyrazole;1-[2-fluoro-5-(2-methylpyrazol-3-yl)phenyl]piperazine has a molecular weight of 1218.55 g/mol, XLogP of 12.75, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-fluorophenyl)ethanone;5-(3-bromo-4-fluorophenyl)-1-methylpyrazole;3-(3-bromo-4-fluorophenyl)-3-oxopropanal;5-(3-bromo-4-fluorophenyl)-1H-pyrazole;1-[2-fluoro-5-(2-methylpyrazol-3-yl)phenyl]piperazine is sourced from PubChem (CID 161402093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).