ethyl 4-[[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(4-methoxyphenyl)methyl]amino]benzoate

C28H29N3O4 — CID 4968724

IUPACethyl 4-[[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(4-methoxyphenyl)methyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(c2ccc(OC)cc2)c2c(C)n(C)n(-c3ccccc3)c2=O)cc1
InChIInChI=1S/C28H29N3O4/c1-5-35-28(33)21-11-15-22(16-12-21)29-26(20-13-17-24(34-4)18-14-20)25-19(2)30(3)31(27(25)32)23-9-7-6-8-10-23/h6-18,26,29H,5H2,1-4H3
InChIKeyGSZDLUDMROXTEJ-UHFFFAOYSA-N
MW471.56 g/mol
LogP4.87
Rot. Bonds8

About ethyl 4-[[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(4-methoxyphenyl)methyl]amino]benzoate

ethyl 4-[[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(4-methoxyphenyl)methyl]amino]benzoate (PubChem CID 4968724) has the molecular formula C28H29N3O4 and a molecular weight of 471.56 g/mol. Its IUPAC name is ethyl 4-[[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(4-methoxyphenyl)methyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(4-methoxyphenyl)methyl]amino]benzoate
PubChem CID4968724
Molecular FormulaC28H29N3O4
Molecular Weight471.56 g/mol
Exact Mass471.22
IUPAC Nameethyl 4-[[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(4-methoxyphenyl)methyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(c2ccc(OC)cc2)c2c(C)n(C)n(-c3ccccc3)c2=O)cc1
InChIInChI=1S/C28H29N3O4/c1-5-35-28(33)21-11-15-22(16-12-21)29-26(20-13-17-24(34-4)18-14-20)25-19(2)30(3)31(27(25)32)23-9-7-6-8-10-23/h6-18,26,29H,5H2,1-4H3
InChIKeyGSZDLUDMROXTEJ-UHFFFAOYSA-N
XLogP4.87
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-[diphenylphosphanyl-(4-methoxyanilino)methyl]benzoate
CID 11477229
[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-oxobutan-2-yl] 4-methoxybenzoate
CID 10501596
4-[(3-bromophenyl)-(naphthalen-2-ylamino)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 171979585
ethyl (2S,3R)-3-(4-methoxyanilino)-2-methyl-3-phenylpropanoate
CID 100975098
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CID 95247392
ethyl 3-[(4-methoxyphenyl)-[[(1R)-1-phenylethyl]amino]methyl]benzoate
CID 139837900
ethyl 4-methoxybenzoate;hydrochloride
CID 143432301
(2R)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-methoxyphenoxy)butanamide
CID 124561342
ethyl 2-(4-methoxyanilino)-2-phenylacetate
CID 13004504
ethyl 2-anilino-2-(4-methoxyphenyl)acetate
CID 60992586
ethyl 4-[methoxy(phenyl)methoxy]benzoate
CID 174429075
ethyl 4-[1-(4-hydroxyphenyl)ethylamino]benzoate
CID 43321719

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(4-methoxyphenyl)methyl]amino]benzoate?
The IUPAC name of ethyl 4-[[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(4-methoxyphenyl)methyl]amino]benzoate (CID 4968724) is ethyl 4-[[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(4-methoxyphenyl)methyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(4-methoxyphenyl)methyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(4-methoxyphenyl)methyl]amino]benzoate is CCOC(=O)c1ccc(NC(c2ccc(OC)cc2)c2c(C)n(C)n(-c3ccccc3)c2=O)cc1.
What is the InChIKey of ethyl 4-[[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(4-methoxyphenyl)methyl]amino]benzoate?
The InChIKey is GSZDLUDMROXTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O4/c1-5-35-28(33)21-11-15-22(16-12-21)29-26(20-13-17-24(34-4)18-14-20)25-19(2)30(3)31(27(25)32)23-9-7-6-8-10-23/h6-18,26,29H,5H2,1-4H3.
What are the key properties of ethyl 4-[[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(4-methoxyphenyl)methyl]amino]benzoate?
ethyl 4-[[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(4-methoxyphenyl)methyl]amino]benzoate has a molecular weight of 471.56 g/mol, XLogP of 4.87, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(4-methoxyphenyl)methyl]amino]benzoate is sourced from PubChem (CID 4968724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).