[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate

C22H23N3O3 — CID 55404186

IUPAC[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate
SMILESCc1ccnn1-c1ccc(C(=O)OC(C)C(=O)N(C)Cc2ccccc2)cc1
InChIInChI=1S/C22H23N3O3/c1-16-13-14-23-25(16)20-11-9-19(10-12-20)22(27)28-17(2)21(26)24(3)15-18-7-5-4-6-8-18/h4-14,17H,15H2,1-3H3
InChIKeyXKHGUPBPLSOEPE-UHFFFAOYSA-N
MW377.44 g/mol
LogP3.38
Rot. Bonds6

About [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate

[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate (PubChem CID 55404186) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate.

Molecular Properties

Compound Name[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate
PubChem CID55404186
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate
SMILESCc1ccnn1-c1ccc(C(=O)OC(C)C(=O)N(C)Cc2ccccc2)cc1
InChIInChI=1S/C22H23N3O3/c1-16-13-14-23-25(16)20-11-9-19(10-12-20)22(27)28-17(2)21(26)24(3)15-18-7-5-4-6-8-18/h4-14,17H,15H2,1-3H3
InChIKeyXKHGUPBPLSOEPE-UHFFFAOYSA-N
XLogP3.38
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-O-[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 42898779
[(2R)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate
CID 8554229
[(2R)-1-oxo-1-[[(2S)-2-phenylpropyl]amino]propan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate
CID 8554214
[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate
CID 9382244
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate
CID 9382285
[(1S)-2-(diethylamino)-2-oxo-1-phenylethyl] 4-(5-methylpyrazol-1-yl)benzoate
CID 8644038
[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-(dimethylsulfamoyl)benzoate
CID 46789221
[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
CID 55379698
[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 46608954
[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
CID 42976931
[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate
CID 9382304
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate
CID 8553849

Frequently Asked Questions

What is the IUPAC name of [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate?
The IUPAC name of [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate (CID 55404186) is [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate.
What is the SMILES notation for [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate?
The canonical SMILES for [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate is Cc1ccnn1-c1ccc(C(=O)OC(C)C(=O)N(C)Cc2ccccc2)cc1.
What is the InChIKey of [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate?
The InChIKey is XKHGUPBPLSOEPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-16-13-14-23-25(16)20-11-9-19(10-12-20)22(27)28-17(2)21(26)24(3)15-18-7-5-4-6-8-18/h4-14,17H,15H2,1-3H3.
What are the key properties of [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate?
[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate has a molecular weight of 377.44 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate is sourced from PubChem (CID 55404186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).