[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate

C23H23ClN4O4 — CID 28577509

IUPAC[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
SMILESCc1cc(C)n(-c2ccc(C(=O)OCC(=O)NCC(=O)Nc3cccc(Cl)c3C)cc2)n1
InChIInChI=1S/C23H23ClN4O4/c1-14-11-15(2)28(27-14)18-9-7-17(8-10-18)23(31)32-13-22(30)25-12-21(29)26-20-6-4-5-19(24)16(20)3/h4-11H,12-13H2,1-3H3,(H,25,30)(H,26,29)
InChIKeyBRJUWGFFNBVVKO-UHFFFAOYSA-N
MW454.91 g/mol
LogP3.36
Rot. Bonds7

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

[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate (PubChem CID 28577509) has the molecular formula C23H23ClN4O4 and a molecular weight of 454.91 g/mol. Its IUPAC name is [2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate.

Molecular Properties

Compound Name[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
PubChem CID28577509
Molecular FormulaC23H23ClN4O4
Molecular Weight454.91 g/mol
Exact Mass454.14
IUPAC Name[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
SMILESCc1cc(C)n(-c2ccc(C(=O)OCC(=O)NCC(=O)Nc3cccc(Cl)c3C)cc2)n1
InChIInChI=1S/C23H23ClN4O4/c1-14-11-15(2)28(27-14)18-9-7-17(8-10-18)23(31)32-13-22(30)25-12-21(29)26-20-6-4-5-19(24)16(20)3/h4-11H,12-13H2,1-3H3,(H,25,30)(H,26,29)
InChIKeyBRJUWGFFNBVVKO-UHFFFAOYSA-N
XLogP3.36
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.91
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2-acetylanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2588509
[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-ethoxybenzoate
CID 28561396
[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-acetamidobenzoate
CID 28566936
[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3,5-difluorobenzoate
CID 28593523
[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-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2116950
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-aminobenzoate
CID 7781202
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204311
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-fluorobenzoate
CID 725032
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate
CID 55998208
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 42964521

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The IUPAC name of [2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate (CID 28577509) is [2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate.
What is the SMILES notation for [2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The canonical SMILES for [2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate is Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)NCC(=O)Nc3cccc(Cl)c3C)cc2)n1.
What is the InChIKey of [2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The InChIKey is BRJUWGFFNBVVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O4/c1-14-11-15(2)28(27-14)18-9-7-17(8-10-18)23(31)32-13-22(30)25-12-21(29)26-20-6-4-5-19(24)16(20)3/h4-11H,12-13H2,1-3H3,(H,25,30)(H,26,29).
What are the key properties of [2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate?
[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate has a molecular weight of 454.91 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate is sourced from PubChem (CID 28577509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).