[2-(4-tert-butylphenyl)-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate

C21H28N2O3 — CID 46673283

IUPAC[2-(4-tert-butylphenyl)-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate
SMILESCc1nn(C)c(C)c1CCC(=O)OCC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H28N2O3/c1-14-18(15(2)23(6)22-14)11-12-20(25)26-13-19(24)16-7-9-17(10-8-16)21(3,4)5/h7-10H,11-13H2,1-6H3
InChIKeyVFQVERIKQCQKLA-UHFFFAOYSA-N
MW356.47 g/mol
LogP3.69
Rot. Bonds6

About [2-(4-tert-butylphenyl)-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate

[2-(4-tert-butylphenyl)-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate (PubChem CID 46673283) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is [2-(4-tert-butylphenyl)-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate.

Molecular Properties

Compound Name[2-(4-tert-butylphenyl)-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate
PubChem CID46673283
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name[2-(4-tert-butylphenyl)-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate
SMILESCc1nn(C)c(C)c1CCC(=O)OCC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H28N2O3/c1-14-18(15(2)23(6)22-14)11-12-20(25)26-13-19(24)16-7-9-17(10-8-16)21(3,4)5/h7-10H,11-13H2,1-6H3
InChIKeyVFQVERIKQCQKLA-UHFFFAOYSA-N
XLogP3.69
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-tert-butylphenyl)-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 7792494
[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-(1,3,5-trimethylpyrazol-4-yl)acetate
CID 41403659
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate
CID 46673264
dimethyl 5-[[2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyloxy]acetyl]amino]benzene-1,3-dicarboxylate
CID 46673267
1-(4-tert-butylphenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)ethanone
CID 115799537
[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate
CID 46673414
[2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate
CID 46673253
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate
CID 55473570
[2-(4-tert-butylphenyl)-2-oxoethyl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate
CID 46513987
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate
CID 55473766
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate
CID 55473187
[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate
CID 38366075

Frequently Asked Questions

What is the IUPAC name of [2-(4-tert-butylphenyl)-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate?
The IUPAC name of [2-(4-tert-butylphenyl)-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate (CID 46673283) is [2-(4-tert-butylphenyl)-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate.
What is the SMILES notation for [2-(4-tert-butylphenyl)-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate?
The canonical SMILES for [2-(4-tert-butylphenyl)-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate is Cc1nn(C)c(C)c1CCC(=O)OCC(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of [2-(4-tert-butylphenyl)-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate?
The InChIKey is VFQVERIKQCQKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-14-18(15(2)23(6)22-14)11-12-20(25)26-13-19(24)16-7-9-17(10-8-16)21(3,4)5/h7-10H,11-13H2,1-6H3.
What are the key properties of [2-(4-tert-butylphenyl)-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate?
[2-(4-tert-butylphenyl)-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate has a molecular weight of 356.47 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-tert-butylphenyl)-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate is sourced from PubChem (CID 46673283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).