[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate

C27H28N4O5 — CID 31232667

IUPAC[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
SMILESCc1ccc(-n2nc(C)c(NC(=O)COC(=O)c3ccccc3OCc3c(C)noc3C)c2C)cc1
InChIInChI=1S/C27H28N4O5/c1-16-10-12-21(13-11-16)31-19(4)26(18(3)29-31)28-25(32)15-35-27(33)22-8-6-7-9-24(22)34-14-23-17(2)30-36-20(23)5/h6-13H,14-15H2,1-5H3,(H,28,32)
InChIKeyATGLWYZXKRFLOF-UHFFFAOYSA-N
MW488.54 g/mol
LogP4.78
Rot. Bonds8

About [2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate

[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate (PubChem CID 31232667) has the molecular formula C27H28N4O5 and a molecular weight of 488.54 g/mol. Its IUPAC name is [2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate.

Molecular Properties

Compound Name[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
PubChem CID31232667
Molecular FormulaC27H28N4O5
Molecular Weight488.54 g/mol
Exact Mass488.21
IUPAC Name[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
SMILESCc1ccc(-n2nc(C)c(NC(=O)COC(=O)c3ccccc3OCc3c(C)noc3C)c2C)cc1
InChIInChI=1S/C27H28N4O5/c1-16-10-12-21(13-11-16)31-19(4)26(18(3)29-31)28-25(32)15-35-27(33)22-8-6-7-9-24(22)34-14-23-17(2)30-36-20(23)5/h6-13H,14-15H2,1-5H3,(H,28,32)
InChIKeyATGLWYZXKRFLOF-UHFFFAOYSA-N
XLogP4.78
TPSA108.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[2-(2,6-dimethylanilino)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 7654825
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate
CID 31751722
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 55378683
[2-(cyclopentylamino)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 7654844
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate
CID 2662355
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 55310147
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 16513054
[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate
CID 7771092
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-chlorobenzoate
CID 7775838
(2-oxo-2-pyrrolidin-1-ylethyl) 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 30471712
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 7654783
[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 3-(2-methylphenoxy)propanoate
CID 7841671

Frequently Asked Questions

What is the IUPAC name of [2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
The IUPAC name of [2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate (CID 31232667) is [2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate.
What is the SMILES notation for [2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
The canonical SMILES for [2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate is Cc1ccc(-n2nc(C)c(NC(=O)COC(=O)c3ccccc3OCc3c(C)noc3C)c2C)cc1.
What is the InChIKey of [2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
The InChIKey is ATGLWYZXKRFLOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O5/c1-16-10-12-21(13-11-16)31-19(4)26(18(3)29-31)28-25(32)15-35-27(33)22-8-6-7-9-24(22)34-14-23-17(2)30-36-20(23)5/h6-13H,14-15H2,1-5H3,(H,28,32).
What are the key properties of [2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate has a molecular weight of 488.54 g/mol, XLogP of 4.78, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate is sourced from PubChem (CID 31232667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).