dimethyl 5-[[2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyloxy]acetyl]amino]benzene-1,3-dicarboxylate

C21H25N3O7 — CID 46673267

IUPACdimethyl 5-[[2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyloxy]acetyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)COC(=O)CCc2c(C)nn(C)c2C)cc(C(=O)OC)c1
InChIInChI=1S/C21H25N3O7/c1-12-17(13(2)24(3)23-12)6-7-19(26)31-11-18(25)22-16-9-14(20(27)29-4)8-15(10-16)21(28)30-5/h8-10H,6-7,11H2,1-5H3,(H,22,25)
InChIKeyNLQDBZPAIXLCBT-UHFFFAOYSA-N
MW431.45 g/mol
LogP1.72
Rot. Bonds8

About dimethyl 5-[[2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyloxy]acetyl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyloxy]acetyl]amino]benzene-1,3-dicarboxylate (PubChem CID 46673267) has the molecular formula C21H25N3O7 and a molecular weight of 431.45 g/mol. Its IUPAC name is dimethyl 5-[[2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyloxy]acetyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyloxy]acetyl]amino]benzene-1,3-dicarboxylate
PubChem CID46673267
Molecular FormulaC21H25N3O7
Molecular Weight431.45 g/mol
Exact Mass431.17
IUPAC Namedimethyl 5-[[2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyloxy]acetyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)COC(=O)CCc2c(C)nn(C)c2C)cc(C(=O)OC)c1
InChIInChI=1S/C21H25N3O7/c1-12-17(13(2)24(3)23-12)6-7-19(26)31-11-18(25)22-16-9-14(20(27)29-4)8-15(10-16)21(28)30-5/h8-10H,6-7,11H2,1-5H3,(H,22,25)
InChIKeyNLQDBZPAIXLCBT-UHFFFAOYSA-N
XLogP1.72
TPSA125.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate
CID 55473570
[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate
CID 38366075
N-(3,4,5-trimethoxyphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 17499400
dimethyl 5-[[2-[3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoyloxy]acetyl]amino]benzene-1,3-dicarboxylate
CID 16579925
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate
CID 55473766
dimethyl 5-[[2-(3,3-dimethylbutanoyloxy)acetyl]amino]benzene-1,3-dicarboxylate
CID 7950752
[2-(4-tert-butylphenyl)-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate
CID 46673283
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate
CID 55473476
[2-[2-(2-methylpropylcarbamoyl)anilino]-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate
CID 46673429
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 2-(1,3,5-trimethylpyrazol-4-yl)acetate
CID 37238561
[2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate
CID 55473372
dimethyl 5-[[2-[3-(4-methoxyphenoxy)propanoyloxy]acetyl]amino]benzene-1,3-dicarboxylate
CID 55316570

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyloxy]acetyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyloxy]acetyl]amino]benzene-1,3-dicarboxylate (CID 46673267) is dimethyl 5-[[2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyloxy]acetyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyloxy]acetyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyloxy]acetyl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)COC(=O)CCc2c(C)nn(C)c2C)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyloxy]acetyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is NLQDBZPAIXLCBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O7/c1-12-17(13(2)24(3)23-12)6-7-19(26)31-11-18(25)22-16-9-14(20(27)29-4)8-15(10-16)21(28)30-5/h8-10H,6-7,11H2,1-5H3,(H,22,25).
What are the key properties of dimethyl 5-[[2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyloxy]acetyl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyloxy]acetyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 431.45 g/mol, XLogP of 1.72, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyloxy]acetyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 46673267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).