3-bromo-N-[2-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl-methylamino]-2-oxoethyl]benzamide

C22H22BrFN4O2 — CID 55953212

IUPAC3-bromo-N-[2-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl-methylamino]-2-oxoethyl]benzamide
SMILESCN(CCCc1cc(-c2cccc(F)c2)n[nH]1)C(=O)CNC(=O)c1cccc(Br)c1
InChIInChI=1S/C22H22BrFN4O2/c1-28(21(29)14-25-22(30)16-6-2-7-17(23)11-16)10-4-9-19-13-20(27-26-19)15-5-3-8-18(24)12-15/h2-3,5-8,11-13H,4,9-10,14H2,1H3,(H,25,30)(H,26,27)
InChIKeyVOKIQZOBDHSGPE-UHFFFAOYSA-N
MW473.35 g/mol
LogP3.80
Rot. Bonds8

About 3-bromo-N-[2-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl-methylamino]-2-oxoethyl]benzamide

3-bromo-N-[2-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl-methylamino]-2-oxoethyl]benzamide (PubChem CID 55953212) has the molecular formula C22H22BrFN4O2 and a molecular weight of 473.35 g/mol. Its IUPAC name is 3-bromo-N-[2-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl-methylamino]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[2-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl-methylamino]-2-oxoethyl]benzamide
PubChem CID55953212
Molecular FormulaC22H22BrFN4O2
Molecular Weight473.35 g/mol
Exact Mass472.09
IUPAC Name3-bromo-N-[2-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl-methylamino]-2-oxoethyl]benzamide
SMILESCN(CCCc1cc(-c2cccc(F)c2)n[nH]1)C(=O)CNC(=O)c1cccc(Br)c1
InChIInChI=1S/C22H22BrFN4O2/c1-28(21(29)14-25-22(30)16-6-2-7-17(23)11-16)10-4-9-19-13-20(27-26-19)15-5-3-8-18(24)12-15/h2-3,5-8,11-13H,4,9-10,14H2,1H3,(H,25,30)(H,26,27)
InChIKeyVOKIQZOBDHSGPE-UHFFFAOYSA-N
XLogP3.80
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.35
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3,4-dichloro-N-[2-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl-methylamino]-2-oxoethyl]benzamide
CID 60518643
3-chloro-N-[2-[methyl-[5-(3-phenyl-1H-pyrazol-5-yl)pentyl]amino]-2-oxoethyl]benzamide
CID 55961175
N-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methyl-4-(methylamino)butanamide;hydrochloride
CID 119744579
3-[(4-bromothiophen-2-yl)methyl]-1-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-1-methylurea
CID 47066918
N-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-3-(propanoylamino)benzamide
CID 55976193
N-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methylthiophene-2-carboxamide
CID 87042708
3-ethoxy-N-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-4-methoxy-N-methylbenzamide
CID 55953206
N-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-3,4,5-trimethoxy-N-methylbenzamide
CID 60552407
N-(4-fluorophenyl)-2-[2-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl-methylamino]-2-oxoethyl]sulfanylacetamide
CID 55954871
4-(diethylsulfamoyl)-N-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methylbenzamide
CID 55953724
N-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 87042710
3-fluoro-N-[2-[5-hydroxypentyl(methyl)amino]-2-oxoethyl]benzamide
CID 107202420

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl-methylamino]-2-oxoethyl]benzamide?
The IUPAC name of 3-bromo-N-[2-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl-methylamino]-2-oxoethyl]benzamide (CID 55953212) is 3-bromo-N-[2-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl-methylamino]-2-oxoethyl]benzamide.
What is the SMILES notation for 3-bromo-N-[2-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl-methylamino]-2-oxoethyl]benzamide?
The canonical SMILES for 3-bromo-N-[2-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl-methylamino]-2-oxoethyl]benzamide is CN(CCCc1cc(-c2cccc(F)c2)n[nH]1)C(=O)CNC(=O)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[2-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl-methylamino]-2-oxoethyl]benzamide?
The InChIKey is VOKIQZOBDHSGPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrFN4O2/c1-28(21(29)14-25-22(30)16-6-2-7-17(23)11-16)10-4-9-19-13-20(27-26-19)15-5-3-8-18(24)12-15/h2-3,5-8,11-13H,4,9-10,14H2,1H3,(H,25,30)(H,26,27).
What are the key properties of 3-bromo-N-[2-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl-methylamino]-2-oxoethyl]benzamide?
3-bromo-N-[2-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl-methylamino]-2-oxoethyl]benzamide has a molecular weight of 473.35 g/mol, XLogP of 3.80, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl-methylamino]-2-oxoethyl]benzamide is sourced from PubChem (CID 55953212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).