[2-(3,4-dimethylanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate

C22H23N3O3 — CID 42964521

IUPAC[2-(3,4-dimethylanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
SMILESCc1cc(C)n(-c2ccc(C(=O)OCC(=O)Nc3ccc(C)c(C)c3)cc2)n1
InChIInChI=1S/C22H23N3O3/c1-14-5-8-19(11-15(14)2)23-21(26)13-28-22(27)18-6-9-20(10-7-18)25-17(4)12-16(3)24-25/h5-12H,13H2,1-4H3,(H,23,26)
InChIKeyJUJDKKSHLLJJBS-UHFFFAOYSA-N
MW377.44 g/mol
LogP3.90
Rot. Bonds5

About [2-(3,4-dimethylanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate

[2-(3,4-dimethylanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate (PubChem CID 42964521) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is [2-(3,4-dimethylanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate.

Molecular Properties

Compound Name[2-(3,4-dimethylanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
PubChem CID42964521
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name[2-(3,4-dimethylanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
SMILESCc1cc(C)n(-c2ccc(C(=O)OCC(=O)Nc3ccc(C)c(C)c3)cc2)n1
InChIInChI=1S/C22H23N3O3/c1-14-5-8-19(11-15(14)2)23-21(26)13-28-22(27)18-6-9-20(10-7-18)25-17(4)12-16(3)24-25/h5-12H,13H2,1-4H3,(H,23,26)
InChIKeyJUJDKKSHLLJJBS-UHFFFAOYSA-N
XLogP3.90
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-acetylanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2588509
[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate
CID 9380656
[2-(benzylamino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2588629
[2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 16591433
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 46860570
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2116950
[2-(3,4-dimethylanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2582184
[2-(3,4-dimethylanilino)-2-oxoethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
CID 7691024
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2588523
[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 28577509
prop-2-enyl 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 50887443
[2-(3,4-dimethylanilino)-2-oxoethyl] naphthalene-2-carboxylate
CID 7980738

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethylanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The IUPAC name of [2-(3,4-dimethylanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate (CID 42964521) is [2-(3,4-dimethylanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate.
What is the SMILES notation for [2-(3,4-dimethylanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The canonical SMILES for [2-(3,4-dimethylanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate is Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)Nc3ccc(C)c(C)c3)cc2)n1.
What is the InChIKey of [2-(3,4-dimethylanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The InChIKey is JUJDKKSHLLJJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-14-5-8-19(11-15(14)2)23-21(26)13-28-22(27)18-6-9-20(10-7-18)25-17(4)12-16(3)24-25/h5-12H,13H2,1-4H3,(H,23,26).
What are the key properties of [2-(3,4-dimethylanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate?
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate has a molecular weight of 377.44 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethylanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate is sourced from PubChem (CID 42964521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).