methyl 4-methyl-3-[[2-(5-methyl-1-phenylpyrazol-4-yl)-2-oxoethyl]amino]benzoate

C21H21N3O3 — CID 58861293

IUPACmethyl 4-methyl-3-[[2-(5-methyl-1-phenylpyrazol-4-yl)-2-oxoethyl]amino]benzoate
SMILESCOC(=O)c1ccc(C)c(NCC(=O)c2cnn(-c3ccccc3)c2C)c1
InChIInChI=1S/C21H21N3O3/c1-14-9-10-16(21(26)27-3)11-19(14)22-13-20(25)18-12-23-24(15(18)2)17-7-5-4-6-8-17/h4-12,22H,13H2,1-3H3
InChIKeyACXWZAZGJKAUMU-UHFFFAOYSA-N
MW363.42 g/mol
LogP3.57
Rot. Bonds6

About methyl 4-methyl-3-[[2-(5-methyl-1-phenylpyrazol-4-yl)-2-oxoethyl]amino]benzoate

methyl 4-methyl-3-[[2-(5-methyl-1-phenylpyrazol-4-yl)-2-oxoethyl]amino]benzoate (PubChem CID 58861293) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is methyl 4-methyl-3-[[2-(5-methyl-1-phenylpyrazol-4-yl)-2-oxoethyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-methyl-3-[[2-(5-methyl-1-phenylpyrazol-4-yl)-2-oxoethyl]amino]benzoate
PubChem CID58861293
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Namemethyl 4-methyl-3-[[2-(5-methyl-1-phenylpyrazol-4-yl)-2-oxoethyl]amino]benzoate
SMILESCOC(=O)c1ccc(C)c(NCC(=O)c2cnn(-c3ccccc3)c2C)c1
InChIInChI=1S/C21H21N3O3/c1-14-9-10-16(21(26)27-3)11-19(14)22-13-20(25)18-12-23-24(15(18)2)17-7-5-4-6-8-17/h4-12,22H,13H2,1-3H3
InChIKeyACXWZAZGJKAUMU-UHFFFAOYSA-N
XLogP3.57
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-methyl-3-[[2-(5-methyl-1-phenylpyrazol-4-yl)-2-oxoethyl]amino]benzoate with MolForge

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Related Compounds

methyl 4-(5-methyl-1-phenylpyrazol-4-yl)-2,4-dioxobutanoate
CID 4736888
methyl 3-[(5-methyl-1-phenylpyrazol-4-yl)amino]pyridine-4-carboxylate
CID 118969872
N-(2,5-dimethylphenyl)-5-methyl-1-phenylpyrazole-4-carboxamide
CID 850670
methyl 3-[(2-hydroxy-2-methylpropyl)amino]-4-methylbenzoate
CID 22287213
methyl 3-[[2-(2-methoxyanilino)-2-oxoethyl]amino]-4-methylbenzoate
CID 17425229
N-(5-acetamido-2-methylphenyl)-5-methyl-1-phenylpyrazole-4-carboxamide
CID 108791901
(5-methyl-1-phenylpyrazol-4-yl)-phenylmethanone
CID 10706606
methyl 3-[(1,3-diphenylpyrazole-5-carbonyl)amino]-4-methylbenzoate
CID 7920471
N-[2-(5-methyl-1-phenylpyrazol-4-yl)-2-oxoethoxy]thiophene-2-carboxamide
CID 143381682
methyl 5-methyl-1-(4-prop-1-en-2-ylphenyl)pyrazole-4-carboxylate
CID 86692434
methyl 4-methyl-3-[(5-methyl-2-phenylpyrazol-3-yl)sulfamoyl]benzoate
CID 167852846
5-methyl-1-phenyl-N-(2-phenylethyl)pyrazole-4-carboxamide
CID 11098783

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-[[2-(5-methyl-1-phenylpyrazol-4-yl)-2-oxoethyl]amino]benzoate?
The IUPAC name of methyl 4-methyl-3-[[2-(5-methyl-1-phenylpyrazol-4-yl)-2-oxoethyl]amino]benzoate (CID 58861293) is methyl 4-methyl-3-[[2-(5-methyl-1-phenylpyrazol-4-yl)-2-oxoethyl]amino]benzoate.
What is the SMILES notation for methyl 4-methyl-3-[[2-(5-methyl-1-phenylpyrazol-4-yl)-2-oxoethyl]amino]benzoate?
The canonical SMILES for methyl 4-methyl-3-[[2-(5-methyl-1-phenylpyrazol-4-yl)-2-oxoethyl]amino]benzoate is COC(=O)c1ccc(C)c(NCC(=O)c2cnn(-c3ccccc3)c2C)c1.
What is the InChIKey of methyl 4-methyl-3-[[2-(5-methyl-1-phenylpyrazol-4-yl)-2-oxoethyl]amino]benzoate?
The InChIKey is ACXWZAZGJKAUMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-14-9-10-16(21(26)27-3)11-19(14)22-13-20(25)18-12-23-24(15(18)2)17-7-5-4-6-8-17/h4-12,22H,13H2,1-3H3.
What are the key properties of methyl 4-methyl-3-[[2-(5-methyl-1-phenylpyrazol-4-yl)-2-oxoethyl]amino]benzoate?
methyl 4-methyl-3-[[2-(5-methyl-1-phenylpyrazol-4-yl)-2-oxoethyl]amino]benzoate has a molecular weight of 363.42 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-[[2-(5-methyl-1-phenylpyrazol-4-yl)-2-oxoethyl]amino]benzoate is sourced from PubChem (CID 58861293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).