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

C24H28N4O3 — CID 9436792

IUPACethyl 2-[[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CN(C)Cc1c(C)nn(-c2ccccc2)c1C
InChIInChI=1S/C24H28N4O3/c1-5-31-24(30)20-13-9-10-14-22(20)25-23(29)16-27(4)15-21-17(2)26-28(18(21)3)19-11-7-6-8-12-19/h6-14H,5,15-16H2,1-4H3,(H,25,29)
InChIKeyLKOMKKQSKJZHCU-UHFFFAOYSA-N
MW420.51 g/mol
LogP3.74
Rot. Bonds8

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

ethyl 2-[[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]acetyl]amino]benzoate (PubChem CID 9436792) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is ethyl 2-[[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]acetyl]amino]benzoate
PubChem CID9436792
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC Nameethyl 2-[[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CN(C)Cc1c(C)nn(-c2ccccc2)c1C
InChIInChI=1S/C24H28N4O3/c1-5-31-24(30)20-13-9-10-14-22(20)25-23(29)16-27(4)15-21-17(2)26-28(18(21)3)19-11-7-6-8-12-19/h6-14H,5,15-16H2,1-4H3,(H,25,29)
InChIKeyLKOMKKQSKJZHCU-UHFFFAOYSA-N
XLogP3.74
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]acetyl]amino]benzoate with MolForge

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Related Compounds

N-(2-acetylphenyl)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]acetamide
CID 9436860
N-(2-benzylphenyl)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]acetamide
CID 17413370
N-(4-acetylphenyl)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]acetamide
CID 9436790
2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-N-(ethylcarbamoyl)acetamide
CID 9436864
N-[4-(difluoromethoxy)phenyl]-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]acetamide
CID 9436848
N-(1-adamantyl)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]acetamide
CID 9436690
ethyl 2-[[2-[(2-chlorophenyl)methyl-methylamino]acetyl]amino]benzoate
CID 2442863
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]acetamide
CID 78826535
ethyl 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfonylamino]benzoate
CID 22775153
ethyl 5-[[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 55833066
2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 8712451
methyl 3-[[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]methyl]furan-2-carboxylate
CID 55462277

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]acetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]acetyl]amino]benzoate (CID 9436792) is ethyl 2-[[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]acetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)CN(C)Cc1c(C)nn(-c2ccccc2)c1C.
What is the InChIKey of ethyl 2-[[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]acetyl]amino]benzoate?
The InChIKey is LKOMKKQSKJZHCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3/c1-5-31-24(30)20-13-9-10-14-22(20)25-23(29)16-27(4)15-21-17(2)26-28(18(21)3)19-11-7-6-8-12-19/h6-14H,5,15-16H2,1-4H3,(H,25,29).
What are the key properties of ethyl 2-[[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]acetyl]amino]benzoate?
ethyl 2-[[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]acetyl]amino]benzoate has a molecular weight of 420.51 g/mol, XLogP of 3.74, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]acetyl]amino]benzoate is sourced from PubChem (CID 9436792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).