[1-(3-methylanilino)-1-oxopropan-2-yl] 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate

C21H23N3O3 — CID 55998341

IUPAC[1-(3-methylanilino)-1-oxopropan-2-yl] 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate
SMILESCC1=NN(c2ccc(C(=O)OC(C)C(=O)Nc3cccc(C)c3)cc2)CC1
InChIInChI=1S/C21H23N3O3/c1-14-5-4-6-18(13-14)22-20(25)16(3)27-21(26)17-7-9-19(10-8-17)24-12-11-15(2)23-24/h4-10,13,16H,11-12H2,1-3H3,(H,22,25)
InChIKeyXECLOKJGOCHFRL-UHFFFAOYSA-N
MW365.43 g/mol
LogP3.77
Rot. Bonds5

About [1-(3-methylanilino)-1-oxopropan-2-yl] 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate

[1-(3-methylanilino)-1-oxopropan-2-yl] 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate (PubChem CID 55998341) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is [1-(3-methylanilino)-1-oxopropan-2-yl] 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate.

Molecular Properties

Compound Name[1-(3-methylanilino)-1-oxopropan-2-yl] 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate
PubChem CID55998341
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name[1-(3-methylanilino)-1-oxopropan-2-yl] 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate
SMILESCC1=NN(c2ccc(C(=O)OC(C)C(=O)Nc3cccc(C)c3)cc2)CC1
InChIInChI=1S/C21H23N3O3/c1-14-5-4-6-18(13-14)22-20(25)16(3)27-21(26)17-7-9-19(10-8-17)24-12-11-15(2)23-24/h4-10,13,16H,11-12H2,1-3H3,(H,22,25)
InChIKeyXECLOKJGOCHFRL-UHFFFAOYSA-N
XLogP3.77
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [1-(3-methylanilino)-1-oxopropan-2-yl] 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate with MolForge

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Related Compounds

[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate
CID 55998873
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 3,5-dimethylbenzoate
CID 7749160
[1-(3-methylanilino)-1-oxopropan-2-yl] 4-(phenylcarbamoylamino)benzoate
CID 55374714
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-(dimethylamino)benzoate
CID 7261315
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
CID 7838412
[1-(3-methylanilino)-1-oxopropan-2-yl] 4-(methylsulfamoyl)benzoate
CID 55404140
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate
CID 7753015
[2-(3,5-dimethylanilino)-2-oxoethyl] 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate
CID 55999950
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 3-iodobenzoate
CID 8011091
[2-(3-ethylanilino)-2-oxoethyl] 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate
CID 55702048
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2,4-dimethylbenzoate
CID 7796082
[1-(3-acetylanilino)-1-oxopropan-2-yl] 3-methylbenzoate
CID 6915148

Frequently Asked Questions

What is the IUPAC name of [1-(3-methylanilino)-1-oxopropan-2-yl] 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate?
The IUPAC name of [1-(3-methylanilino)-1-oxopropan-2-yl] 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate (CID 55998341) is [1-(3-methylanilino)-1-oxopropan-2-yl] 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate.
What is the SMILES notation for [1-(3-methylanilino)-1-oxopropan-2-yl] 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate?
The canonical SMILES for [1-(3-methylanilino)-1-oxopropan-2-yl] 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate is CC1=NN(c2ccc(C(=O)OC(C)C(=O)Nc3cccc(C)c3)cc2)CC1.
What is the InChIKey of [1-(3-methylanilino)-1-oxopropan-2-yl] 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate?
The InChIKey is XECLOKJGOCHFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-14-5-4-6-18(13-14)22-20(25)16(3)27-21(26)17-7-9-19(10-8-17)24-12-11-15(2)23-24/h4-10,13,16H,11-12H2,1-3H3,(H,22,25).
What are the key properties of [1-(3-methylanilino)-1-oxopropan-2-yl] 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate?
[1-(3-methylanilino)-1-oxopropan-2-yl] 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate has a molecular weight of 365.43 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-methylanilino)-1-oxopropan-2-yl] 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate is sourced from PubChem (CID 55998341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).