[2-(3,5-dimethylanilino)-2-oxoethyl] 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate

C21H23N3O3 — CID 55999950

IUPAC[2-(3,5-dimethylanilino)-2-oxoethyl] 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate
SMILESCC1=NN(c2ccc(C(=O)OCC(=O)Nc3cc(C)cc(C)c3)cc2)CC1
InChIInChI=1S/C21H23N3O3/c1-14-10-15(2)12-18(11-14)22-20(25)13-27-21(26)17-4-6-19(7-5-17)24-9-8-16(3)23-24/h4-7,10-12H,8-9,13H2,1-3H3,(H,22,25)
InChIKeyCPLHMKYHHDIPLO-UHFFFAOYSA-N
MW365.43 g/mol
LogP3.68
Rot. Bonds5

About [2-(3,5-dimethylanilino)-2-oxoethyl] 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate

[2-(3,5-dimethylanilino)-2-oxoethyl] 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate (PubChem CID 55999950) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is [2-(3,5-dimethylanilino)-2-oxoethyl] 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate.

Molecular Properties

Compound Name[2-(3,5-dimethylanilino)-2-oxoethyl] 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate
PubChem CID55999950
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name[2-(3,5-dimethylanilino)-2-oxoethyl] 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate
SMILESCC1=NN(c2ccc(C(=O)OCC(=O)Nc3cc(C)cc(C)c3)cc2)CC1
InChIInChI=1S/C21H23N3O3/c1-14-10-15(2)12-18(11-14)22-20(25)13-27-21(26)17-4-6-19(7-5-17)24-9-8-16(3)23-24/h4-7,10-12H,8-9,13H2,1-3H3,(H,22,25)
InChIKeyCPLHMKYHHDIPLO-UHFFFAOYSA-N
XLogP3.68
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 ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(3,5-dimethylanilino)-2-oxoethyl] 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate with MolForge

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Related Compounds

[2-(3-ethylanilino)-2-oxoethyl] 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate
CID 55702048
[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate
CID 55998475
[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl] 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate
CID 55998740
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate
CID 55998208
[2-(3,5-dimethylanilino)-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2519415
[2-(3,5-dimethylanilino)-2-oxoethyl] 4-methylsulfanylbenzoate
CID 8507934
[1-(3-methylanilino)-1-oxopropan-2-yl] 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate
CID 55998341
[2-(3-methylanilino)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204319
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 3,5-dimethylbenzoate
CID 7749602
(7-methyl-2-oxochromen-4-yl)methyl 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate
CID 55998472
ethyl (2R)-2-[[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]amino]propanoate
CID 94779819
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 4-methylbenzoate
CID 2640652

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dimethylanilino)-2-oxoethyl] 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate?
The IUPAC name of [2-(3,5-dimethylanilino)-2-oxoethyl] 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate (CID 55999950) is [2-(3,5-dimethylanilino)-2-oxoethyl] 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate.
What is the SMILES notation for [2-(3,5-dimethylanilino)-2-oxoethyl] 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate?
The canonical SMILES for [2-(3,5-dimethylanilino)-2-oxoethyl] 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate is CC1=NN(c2ccc(C(=O)OCC(=O)Nc3cc(C)cc(C)c3)cc2)CC1.
What is the InChIKey of [2-(3,5-dimethylanilino)-2-oxoethyl] 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate?
The InChIKey is CPLHMKYHHDIPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-14-10-15(2)12-18(11-14)22-20(25)13-27-21(26)17-4-6-19(7-5-17)24-9-8-16(3)23-24/h4-7,10-12H,8-9,13H2,1-3H3,(H,22,25).
What are the key properties of [2-(3,5-dimethylanilino)-2-oxoethyl] 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate?
[2-(3,5-dimethylanilino)-2-oxoethyl] 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate has a molecular weight of 365.43 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dimethylanilino)-2-oxoethyl] 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate is sourced from PubChem (CID 55999950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).