[2-(3,4-dimethylanilino)-2-oxoethyl] 4-pyrazol-1-ylbenzoate

C20H19N3O3 — CID 7997207

IUPAC[2-(3,4-dimethylanilino)-2-oxoethyl] 4-pyrazol-1-ylbenzoate
SMILESCc1ccc(NC(=O)COC(=O)c2ccc(-n3cccn3)cc2)cc1C
InChIInChI=1S/C20H19N3O3/c1-14-4-7-17(12-15(14)2)22-19(24)13-26-20(25)16-5-8-18(9-6-16)23-11-3-10-21-23/h3-12H,13H2,1-2H3,(H,22,24)
InChIKeyOMKUCFAFJIMHPI-UHFFFAOYSA-N
MW349.39 g/mol
LogP3.28
Rot. Bonds5

About [2-(3,4-dimethylanilino)-2-oxoethyl] 4-pyrazol-1-ylbenzoate

[2-(3,4-dimethylanilino)-2-oxoethyl] 4-pyrazol-1-ylbenzoate (PubChem CID 7997207) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is [2-(3,4-dimethylanilino)-2-oxoethyl] 4-pyrazol-1-ylbenzoate.

Molecular Properties

Compound Name[2-(3,4-dimethylanilino)-2-oxoethyl] 4-pyrazol-1-ylbenzoate
PubChem CID7997207
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Name[2-(3,4-dimethylanilino)-2-oxoethyl] 4-pyrazol-1-ylbenzoate
SMILESCc1ccc(NC(=O)COC(=O)c2ccc(-n3cccn3)cc2)cc1C
InChIInChI=1S/C20H19N3O3/c1-14-4-7-17(12-15(14)2)22-19(24)13-26-20(25)16-5-8-18(9-6-16)23-11-3-10-21-23/h3-12H,13H2,1-2H3,(H,22,24)
InChIKeyOMKUCFAFJIMHPI-UHFFFAOYSA-N
XLogP3.28
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-Fluoroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 4791006
2-(1-Naphthylamino)-2-oxoethyl 1-methyl-1H-pyrazole-3-carboxylate
CID 6484099
4-[(2-Ethyl-2H-pyrazole-3-carbonyl)-amino]-benzoic acid isopropyl ester
CID 841888
ethyl 4-({[1-phenyl-3-(4-pyridinyl)-1H-pyrazol-4-yl]carbonyl}amino)benzoate
CID 1287871
ethyl 4-({[3-(4-methylphenyl)-1-phenyl-1H-pyrazol-4-yl]carbonyl}amino)benzoate
CID 1342829
[2-(Benzhydrylamino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2447752
Ethyl 4-[[2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)acetyl]amino]benzoate
CID 5307715
[2-(4-Fluoroanilino)-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate
CID 7997180
[1-(4-Carbamoylanilino)-1-oxopropan-2-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 16278673
Methyl 4-[[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]carbamoyl]benzoate
CID 24793406
ethyl 4-{[(1-methyl-1H-pyrazol-5-yl)carbonyl]amino}benzoate
CID 703694
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 4784361

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethylanilino)-2-oxoethyl] 4-pyrazol-1-ylbenzoate?
The IUPAC name of [2-(3,4-dimethylanilino)-2-oxoethyl] 4-pyrazol-1-ylbenzoate (CID 7997207) is [2-(3,4-dimethylanilino)-2-oxoethyl] 4-pyrazol-1-ylbenzoate.
What is the SMILES notation for [2-(3,4-dimethylanilino)-2-oxoethyl] 4-pyrazol-1-ylbenzoate?
The canonical SMILES for [2-(3,4-dimethylanilino)-2-oxoethyl] 4-pyrazol-1-ylbenzoate is Cc1ccc(NC(=O)COC(=O)c2ccc(-n3cccn3)cc2)cc1C.
What is the InChIKey of [2-(3,4-dimethylanilino)-2-oxoethyl] 4-pyrazol-1-ylbenzoate?
The InChIKey is OMKUCFAFJIMHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3/c1-14-4-7-17(12-15(14)2)22-19(24)13-26-20(25)16-5-8-18(9-6-16)23-11-3-10-21-23/h3-12H,13H2,1-2H3,(H,22,24).
What are the key properties of [2-(3,4-dimethylanilino)-2-oxoethyl] 4-pyrazol-1-ylbenzoate?
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-pyrazol-1-ylbenzoate has a molecular weight of 349.39 g/mol, XLogP of 3.28, 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-pyrazol-1-ylbenzoate is sourced from PubChem (CID 7997207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).