methyl 3-(4-bromophenyl)-3-[[4-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]propanoate

C22H22BrN3O3 — CID 55439744

IUPACmethyl 3-(4-bromophenyl)-3-[[4-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]propanoate
SMILESCOC(=O)CC(NC(=O)c1ccc(-n2nc(C)cc2C)cc1)c1ccc(Br)cc1
InChIInChI=1S/C22H22BrN3O3/c1-14-12-15(2)26(25-14)19-10-6-17(7-11-19)22(28)24-20(13-21(27)29-3)16-4-8-18(23)9-5-16/h4-12,20H,13H2,1-3H3,(H,24,28)
InChIKeyNEZZGDFFHWPQMX-UHFFFAOYSA-N
MW456.34 g/mol
LogP4.29
Rot. Bonds6

About methyl 3-(4-bromophenyl)-3-[[4-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]propanoate

methyl 3-(4-bromophenyl)-3-[[4-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]propanoate (PubChem CID 55439744) has the molecular formula C22H22BrN3O3 and a molecular weight of 456.34 g/mol. Its IUPAC name is methyl 3-(4-bromophenyl)-3-[[4-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-(4-bromophenyl)-3-[[4-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]propanoate
PubChem CID55439744
Molecular FormulaC22H22BrN3O3
Molecular Weight456.34 g/mol
Exact Mass455.08
IUPAC Namemethyl 3-(4-bromophenyl)-3-[[4-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]propanoate
SMILESCOC(=O)CC(NC(=O)c1ccc(-n2nc(C)cc2C)cc1)c1ccc(Br)cc1
InChIInChI=1S/C22H22BrN3O3/c1-14-12-15(2)26(25-14)19-10-6-17(7-11-19)22(28)24-20(13-21(27)29-3)16-4-8-18(23)9-5-16/h4-12,20H,13H2,1-3H3,(H,24,28)
InChIKeyNEZZGDFFHWPQMX-UHFFFAOYSA-N
XLogP4.29
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.34
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[[1-(4-bromophenyl)pyrazole-4-carbonyl]amino]-3-(4-methylphenyl)propanoate
CID 55775774
N-(4-bromophenyl)-4-(3,5-dimethylpyrazol-1-yl)benzamide
CID 4862154
methyl 3-(4-bromophenyl)-3-(naphthalene-2-carbonylamino)propanoate
CID 134015803
methyl 3-(4-bromophenyl)-3-[(1-oxidopyridin-1-ium-4-carbonyl)amino]propanoate
CID 51284399
N-[(2S)-1-aminopropan-2-yl]-4-(3,5-dimethylpyrazol-1-yl)benzamide
CID 120507810
methyl 3-(4-acetylphenyl)-3-benzamidopropanoate
CID 18797721
methyl 3-(4-bromophenyl)-3-[[3-(difluoromethoxy)-4-methoxybenzoyl]amino]propanoate
CID 55761802
methyl (3S)-3-(4-bromophenyl)-3-[[2-(methylamino)acetyl]amino]propanoate
CID 124687173
4-(3,5-dimethylpyrazol-1-yl)-N-(2-methylpropyl)benzamide
CID 26365102
methyl (3S)-3-(4-methylphenyl)-3-[(6-methylpyridine-3-carbonyl)amino]propanoate
CID 31118479
methyl (3R)-3-[(4-methylbenzoyl)amino]-3-phenylpropanoate
CID 2054812
4-(3,5-dimethylpyrazol-1-yl)-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 27990683

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-bromophenyl)-3-[[4-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]propanoate?
The IUPAC name of methyl 3-(4-bromophenyl)-3-[[4-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]propanoate (CID 55439744) is methyl 3-(4-bromophenyl)-3-[[4-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]propanoate.
What is the SMILES notation for methyl 3-(4-bromophenyl)-3-[[4-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]propanoate?
The canonical SMILES for methyl 3-(4-bromophenyl)-3-[[4-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]propanoate is COC(=O)CC(NC(=O)c1ccc(-n2nc(C)cc2C)cc1)c1ccc(Br)cc1.
What is the InChIKey of methyl 3-(4-bromophenyl)-3-[[4-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]propanoate?
The InChIKey is NEZZGDFFHWPQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN3O3/c1-14-12-15(2)26(25-14)19-10-6-17(7-11-19)22(28)24-20(13-21(27)29-3)16-4-8-18(23)9-5-16/h4-12,20H,13H2,1-3H3,(H,24,28).
What are the key properties of methyl 3-(4-bromophenyl)-3-[[4-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]propanoate?
methyl 3-(4-bromophenyl)-3-[[4-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]propanoate has a molecular weight of 456.34 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-bromophenyl)-3-[[4-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]propanoate is sourced from PubChem (CID 55439744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).