methyl 3-[[1-(4-bromophenyl)pyrazole-4-carbonyl]amino]-3-(4-methylphenyl)propanoate

C21H20BrN3O3 — CID 55775774

IUPACmethyl 3-[[1-(4-bromophenyl)pyrazole-4-carbonyl]amino]-3-(4-methylphenyl)propanoate
SMILESCOC(=O)CC(NC(=O)c1cnn(-c2ccc(Br)cc2)c1)c1ccc(C)cc1
InChIInChI=1S/C21H20BrN3O3/c1-14-3-5-15(6-4-14)19(11-20(26)28-2)24-21(27)16-12-23-25(13-16)18-9-7-17(22)8-10-18/h3-10,12-13,19H,11H2,1-2H3,(H,24,27)
InChIKeyTVFHYPQBEONOLB-UHFFFAOYSA-N
MW442.31 g/mol
LogP3.98
Rot. Bonds6

About methyl 3-[[1-(4-bromophenyl)pyrazole-4-carbonyl]amino]-3-(4-methylphenyl)propanoate

methyl 3-[[1-(4-bromophenyl)pyrazole-4-carbonyl]amino]-3-(4-methylphenyl)propanoate (PubChem CID 55775774) has the molecular formula C21H20BrN3O3 and a molecular weight of 442.31 g/mol. Its IUPAC name is methyl 3-[[1-(4-bromophenyl)pyrazole-4-carbonyl]amino]-3-(4-methylphenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-[[1-(4-bromophenyl)pyrazole-4-carbonyl]amino]-3-(4-methylphenyl)propanoate
PubChem CID55775774
Molecular FormulaC21H20BrN3O3
Molecular Weight442.31 g/mol
Exact Mass441.07
IUPAC Namemethyl 3-[[1-(4-bromophenyl)pyrazole-4-carbonyl]amino]-3-(4-methylphenyl)propanoate
SMILESCOC(=O)CC(NC(=O)c1cnn(-c2ccc(Br)cc2)c1)c1ccc(C)cc1
InChIInChI=1S/C21H20BrN3O3/c1-14-3-5-15(6-4-14)19(11-20(26)28-2)24-21(27)16-12-23-25(13-16)18-9-7-17(22)8-10-18/h3-10,12-13,19H,11H2,1-2H3,(H,24,27)
InChIKeyTVFHYPQBEONOLB-UHFFFAOYSA-N
XLogP3.98
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.31
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-(4-bromophenyl)-3-[[4-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]propanoate
CID 55439744
2-[[1-(4-bromophenyl)pyrazole-4-carbonyl]amino]-4-methoxybutanoic acid
CID 120702903
methyl (3S)-3-(4-methylphenyl)-3-[(6-methylpyridine-3-carbonyl)amino]propanoate
CID 31118479
methyl (3R)-3-(4-chlorophenyl)-3-[(1-methylpyrazole-4-carbonyl)amino]propanoate
CID 38163674
methyl 3-[(1-methylpyrazole-4-carbonyl)amino]-3-phenylpropanoate
CID 18098156
methyl 3-(4-methylphenyl)-3-[(6-pyrazol-1-ylpyridine-3-carbonyl)amino]propanoate
CID 55532033
methyl 3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-(4-methylphenyl)propanoate
CID 55440281
methyl (3R)-3-[(4-methylbenzoyl)amino]-3-phenylpropanoate
CID 2054812
methyl 3-(4-bromophenyl)-3-[(1-oxidopyridin-1-ium-4-carbonyl)amino]propanoate
CID 51284399
(2S)-2-[[1-(4-bromophenyl)pyrazole-4-carbonyl]amino]-4-methylpentanoic acid
CID 119360980
N-[(1R)-1-(4-methoxyphenyl)propyl]-1-phenylpyrazole-4-carboxamide
CID 27853835
methyl (3R)-3-[(3-fluoro-4-methylbenzoyl)amino]-3-(4-methylphenyl)propanoate
CID 31861915

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-(4-bromophenyl)pyrazole-4-carbonyl]amino]-3-(4-methylphenyl)propanoate?
The IUPAC name of methyl 3-[[1-(4-bromophenyl)pyrazole-4-carbonyl]amino]-3-(4-methylphenyl)propanoate (CID 55775774) is methyl 3-[[1-(4-bromophenyl)pyrazole-4-carbonyl]amino]-3-(4-methylphenyl)propanoate.
What is the SMILES notation for methyl 3-[[1-(4-bromophenyl)pyrazole-4-carbonyl]amino]-3-(4-methylphenyl)propanoate?
The canonical SMILES for methyl 3-[[1-(4-bromophenyl)pyrazole-4-carbonyl]amino]-3-(4-methylphenyl)propanoate is COC(=O)CC(NC(=O)c1cnn(-c2ccc(Br)cc2)c1)c1ccc(C)cc1.
What is the InChIKey of methyl 3-[[1-(4-bromophenyl)pyrazole-4-carbonyl]amino]-3-(4-methylphenyl)propanoate?
The InChIKey is TVFHYPQBEONOLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN3O3/c1-14-3-5-15(6-4-14)19(11-20(26)28-2)24-21(27)16-12-23-25(13-16)18-9-7-17(22)8-10-18/h3-10,12-13,19H,11H2,1-2H3,(H,24,27).
What are the key properties of methyl 3-[[1-(4-bromophenyl)pyrazole-4-carbonyl]amino]-3-(4-methylphenyl)propanoate?
methyl 3-[[1-(4-bromophenyl)pyrazole-4-carbonyl]amino]-3-(4-methylphenyl)propanoate has a molecular weight of 442.31 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-(4-bromophenyl)pyrazole-4-carbonyl]amino]-3-(4-methylphenyl)propanoate is sourced from PubChem (CID 55775774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).