(2-amino-2-oxoethyl) 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate

C18H21N3O5 — CID 9065250

IUPAC(2-amino-2-oxoethyl) 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate
SMILESCOC(=O)CCc1c(C)nn(-c2ccc(C(=O)OCC(N)=O)cc2)c1C
InChIInChI=1S/C18H21N3O5/c1-11-15(8-9-17(23)25-3)12(2)21(20-11)14-6-4-13(5-7-14)18(24)26-10-16(19)22/h4-7H,8-10H2,1-3H3,(H2,19,22)
InChIKeyUQVXIMYSPZUZQC-UHFFFAOYSA-N
MW359.38 g/mol
LogP1.24
Rot. Bonds7

About (2-amino-2-oxoethyl) 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate

(2-amino-2-oxoethyl) 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate (PubChem CID 9065250) has the molecular formula C18H21N3O5 and a molecular weight of 359.38 g/mol. Its IUPAC name is (2-amino-2-oxoethyl) 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate.

Molecular Properties

Compound Name(2-amino-2-oxoethyl) 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate
PubChem CID9065250
Molecular FormulaC18H21N3O5
Molecular Weight359.38 g/mol
Exact Mass359.15
IUPAC Name(2-amino-2-oxoethyl) 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate
SMILESCOC(=O)CCc1c(C)nn(-c2ccc(C(=O)OCC(N)=O)cc2)c1C
InChIInChI=1S/C18H21N3O5/c1-11-15(8-9-17(23)25-3)12(2)21(20-11)14-6-4-13(5-7-14)18(24)26-10-16(19)22/h4-7H,8-10H2,1-3H3,(H2,19,22)
InChIKeyUQVXIMYSPZUZQC-UHFFFAOYSA-N
XLogP1.24
TPSA113.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2-amino-2-oxoethyl) 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate
CID 27556999
[2-(3-fluoroanilino)-2-oxoethyl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate
CID 27556993
[2-(3-chloroanilino)-2-oxoethyl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate
CID 46822230
[2-(2-nitroanilino)-2-oxoethyl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate
CID 33409127
methyl 3-[1-[4-(dimethylaminocarbamoyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoate
CID 9180457
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate
CID 33409391
[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate
CID 27556963
methyl 3-[3,5-dimethyl-1-[4-[methyl(phenyl)carbamoyl]phenyl]pyrazol-4-yl]propanoate
CID 39965080
[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate
CID 55422821
methyl 3-[1-[4-(1-adamantylcarbamoyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoate
CID 18275290
methyl 3-[3,5-dimethyl-1-[4-[4-(2-methylpropanoyl)piperazine-1-carbonyl]phenyl]pyrazol-4-yl]propanoate
CID 55383468
[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate
CID 55509360

Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxoethyl) 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate?
The IUPAC name of (2-amino-2-oxoethyl) 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate (CID 9065250) is (2-amino-2-oxoethyl) 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate.
What is the SMILES notation for (2-amino-2-oxoethyl) 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate?
The canonical SMILES for (2-amino-2-oxoethyl) 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate is COC(=O)CCc1c(C)nn(-c2ccc(C(=O)OCC(N)=O)cc2)c1C.
What is the InChIKey of (2-amino-2-oxoethyl) 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate?
The InChIKey is UQVXIMYSPZUZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5/c1-11-15(8-9-17(23)25-3)12(2)21(20-11)14-6-4-13(5-7-14)18(24)26-10-16(19)22/h4-7H,8-10H2,1-3H3,(H2,19,22).
What are the key properties of (2-amino-2-oxoethyl) 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate?
(2-amino-2-oxoethyl) 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate has a molecular weight of 359.38 g/mol, XLogP of 1.24, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxoethyl) 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate is sourced from PubChem (CID 9065250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).