methyl 3-(3-bromophenyl)-3-[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]propanoate

C21H20BrN3O3 — CID 60568769

IUPACmethyl 3-(3-bromophenyl)-3-[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]propanoate
SMILESCOC(=O)CC(NC(=O)c1cnn(-c2ccccc2)c1C)c1cccc(Br)c1
InChIInChI=1S/C21H20BrN3O3/c1-14-18(13-23-25(14)17-9-4-3-5-10-17)21(27)24-19(12-20(26)28-2)15-7-6-8-16(22)11-15/h3-11,13,19H,12H2,1-2H3,(H,24,27)
InChIKeyXTXKAFVCNCZEIQ-UHFFFAOYSA-N
MW442.31 g/mol
LogP3.98
Rot. Bonds6

About methyl 3-(3-bromophenyl)-3-[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]propanoate

methyl 3-(3-bromophenyl)-3-[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]propanoate (PubChem CID 60568769) has the molecular formula C21H20BrN3O3 and a molecular weight of 442.31 g/mol. Its IUPAC name is methyl 3-(3-bromophenyl)-3-[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-(3-bromophenyl)-3-[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]propanoate
PubChem CID60568769
Molecular FormulaC21H20BrN3O3
Molecular Weight442.31 g/mol
Exact Mass441.07
IUPAC Namemethyl 3-(3-bromophenyl)-3-[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]propanoate
SMILESCOC(=O)CC(NC(=O)c1cnn(-c2ccccc2)c1C)c1cccc(Br)c1
InChIInChI=1S/C21H20BrN3O3/c1-14-18(13-23-25(14)17-9-4-3-5-10-17)21(27)24-19(12-20(26)28-2)15-7-6-8-16(22)11-15/h3-11,13,19H,12H2,1-2H3,(H,24,27)
InChIKeyXTXKAFVCNCZEIQ-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

ethyl 3-[[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-3-(3-methoxyphenyl)propanoate
CID 55879747
N-[(1R)-2-(dimethylamino)-1-phenylethyl]-5-methyl-1-phenylpyrazole-4-carboxamide
CID 34464052
(2R)-2-[[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]amino]-3-methylbutanoic acid
CID 119369395
methyl 3-(3-bromophenyl)-3-[[2-(2-methoxyethylamino)acetyl]amino]propanoate;hydrochloride
CID 119750810
methyl 3-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]-3-phenylpropanoate
CID 47062002
methyl 3-(3-bromophenyl)-3-phenylpropanoate
CID 166079744
methyl 3-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-(3-bromophenyl)propanoate
CID 119750803
N-(4-bromophenyl)-5-methyl-1-phenylpyrazole-4-carboxamide
CID 41482979
1-(4-bromophenyl)-5-methyl-N-[phenyl(pyridin-2-yl)methyl]pyrazole-4-carboxamide
CID 46554617
ethyl 1-[4-[[1-(4-fluorophenyl)-3-methoxy-3-oxopropyl]carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
CID 55995302
methyl 3-(3-aminobutanoylamino)-3-(3-bromophenyl)propanoate;hydrochloride
CID 119750804
methyl 3-[(1-methylpyrazole-4-carbonyl)amino]-3-phenylpropanoate
CID 18098156

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-bromophenyl)-3-[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]propanoate?
The IUPAC name of methyl 3-(3-bromophenyl)-3-[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]propanoate (CID 60568769) is methyl 3-(3-bromophenyl)-3-[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]propanoate.
What is the SMILES notation for methyl 3-(3-bromophenyl)-3-[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]propanoate?
The canonical SMILES for methyl 3-(3-bromophenyl)-3-[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]propanoate is COC(=O)CC(NC(=O)c1cnn(-c2ccccc2)c1C)c1cccc(Br)c1.
What is the InChIKey of methyl 3-(3-bromophenyl)-3-[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]propanoate?
The InChIKey is XTXKAFVCNCZEIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN3O3/c1-14-18(13-23-25(14)17-9-4-3-5-10-17)21(27)24-19(12-20(26)28-2)15-7-6-8-16(22)11-15/h3-11,13,19H,12H2,1-2H3,(H,24,27).
What are the key properties of methyl 3-(3-bromophenyl)-3-[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]propanoate?
methyl 3-(3-bromophenyl)-3-[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]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-(3-bromophenyl)-3-[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]propanoate is sourced from PubChem (CID 60568769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).