[2-[benzyl(ethyl)amino]-2-oxoethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate

C25H29N3O3 — CID 7690818

IUPAC[2-[benzyl(ethyl)amino]-2-oxoethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
SMILESCCN(Cc1ccccc1)C(=O)COC(=O)c1c(C)nn(Cc2ccc(C)cc2)c1C
InChIInChI=1S/C25H29N3O3/c1-5-27(15-21-9-7-6-8-10-21)23(29)17-31-25(30)24-19(3)26-28(20(24)4)16-22-13-11-18(2)12-14-22/h6-14H,5,15-17H2,1-4H3
InChIKeyQWAMCTHXUSYSEI-UHFFFAOYSA-N
MW419.53 g/mol
LogP4.06
Rot. Bonds8

About [2-[benzyl(ethyl)amino]-2-oxoethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate

[2-[benzyl(ethyl)amino]-2-oxoethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate (PubChem CID 7690818) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is [2-[benzyl(ethyl)amino]-2-oxoethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-[benzyl(ethyl)amino]-2-oxoethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
PubChem CID7690818
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name[2-[benzyl(ethyl)amino]-2-oxoethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
SMILESCCN(Cc1ccccc1)C(=O)COC(=O)c1c(C)nn(Cc2ccc(C)cc2)c1C
InChIInChI=1S/C25H29N3O3/c1-5-27(15-21-9-7-6-8-10-21)23(29)17-31-25(30)24-19(3)26-28(20(24)4)16-22-13-11-18(2)12-14-22/h6-14H,5,15-17H2,1-4H3
InChIKeyQWAMCTHXUSYSEI-UHFFFAOYSA-N
XLogP4.06
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-[benzyl(ethyl)amino]-2-oxoethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate 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-(4-ethylphenyl)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
CID 5152944
(2-benzamido-2-oxoethyl) 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 7690713
[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
CID 7560985
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
CID 2616863
[2-(2-fluoroanilino)-2-oxoethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 7690816
[2-[di(propan-2-yl)amino]-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 7355660
[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 8600575
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 41225505
[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 7690821
[2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 2548210
1-benzyl-3,5-dimethylpyrazole-4-carboxylic acid
CID 2826762
[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
CID 2616880

Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(ethyl)amino]-2-oxoethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate?
The IUPAC name of [2-[benzyl(ethyl)amino]-2-oxoethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate (CID 7690818) is [2-[benzyl(ethyl)amino]-2-oxoethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate.
What is the SMILES notation for [2-[benzyl(ethyl)amino]-2-oxoethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate?
The canonical SMILES for [2-[benzyl(ethyl)amino]-2-oxoethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate is CCN(Cc1ccccc1)C(=O)COC(=O)c1c(C)nn(Cc2ccc(C)cc2)c1C.
What is the InChIKey of [2-[benzyl(ethyl)amino]-2-oxoethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate?
The InChIKey is QWAMCTHXUSYSEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-5-27(15-21-9-7-6-8-10-21)23(29)17-31-25(30)24-19(3)26-28(20(24)4)16-22-13-11-18(2)12-14-22/h6-14H,5,15-17H2,1-4H3.
What are the key properties of [2-[benzyl(ethyl)amino]-2-oxoethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate?
[2-[benzyl(ethyl)amino]-2-oxoethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate has a molecular weight of 419.53 g/mol, XLogP of 4.06, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl(ethyl)amino]-2-oxoethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 7690818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).