[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate

C22H22N4O4 — CID 9380656

IUPAC[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate
SMILESCc1ccc(NC(=O)NC(=O)COC(=O)c2ccc(-n3nccc3C)cc2)cc1C
InChIInChI=1S/C22H22N4O4/c1-14-4-7-18(12-15(14)2)24-22(29)25-20(27)13-30-21(28)17-5-8-19(9-6-17)26-16(3)10-11-23-26/h4-12H,13H2,1-3H3,(H2,24,25,27,29)
InChIKeyKQDFQBCGDCFUNL-UHFFFAOYSA-N
MW406.44 g/mol
LogP3.30
Rot. Bonds5

About [2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate

[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate (PubChem CID 9380656) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is [2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate.

Molecular Properties

Compound Name[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate
PubChem CID9380656
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC Name[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate
SMILESCc1ccc(NC(=O)NC(=O)COC(=O)c2ccc(-n3nccc3C)cc2)cc1C
InChIInChI=1S/C22H22N4O4/c1-14-4-7-18(12-15(14)2)24-22(29)25-20(27)13-30-21(28)17-5-8-19(9-6-17)26-16(3)10-11-23-26/h4-12H,13H2,1-3H3,(H2,24,25,27,29)
InChIKeyKQDFQBCGDCFUNL-UHFFFAOYSA-N
XLogP3.30
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate
CID 9380664
[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate
CID 8554417
[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate
CID 35309859
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 42964521
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 4-(5-methylpyrazol-1-yl)benzoate
CID 8552639
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 4-(5-methylpyrazol-1-yl)benzoate
CID 8552225
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate
CID 8552943
[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-(tetrazol-1-yl)benzoate
CID 31801651
[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate
CID 8553367
[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 27028334
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-(5-methylpyrazol-1-yl)benzoate
CID 8553069
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate
CID 8552909

Frequently Asked Questions

What is the IUPAC name of [2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate?
The IUPAC name of [2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate (CID 9380656) is [2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate.
What is the SMILES notation for [2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate?
The canonical SMILES for [2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate is Cc1ccc(NC(=O)NC(=O)COC(=O)c2ccc(-n3nccc3C)cc2)cc1C.
What is the InChIKey of [2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate?
The InChIKey is KQDFQBCGDCFUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4/c1-14-4-7-18(12-15(14)2)24-22(29)25-20(27)13-30-21(28)17-5-8-19(9-6-17)26-16(3)10-11-23-26/h4-12H,13H2,1-3H3,(H2,24,25,27,29).
What are the key properties of [2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate?
[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate has a molecular weight of 406.44 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate is sourced from PubChem (CID 9380656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).