ethyl 4-[2-(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)oxyacetyl]piperazine-1-carboxylate

C21H26N4O5 — CID 7557092

IUPACethyl 4-[2-(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)oxyacetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)COC(=O)c2c(C)nn(-c3ccccc3)c2C)CC1
InChIInChI=1S/C21H26N4O5/c1-4-29-21(28)24-12-10-23(11-13-24)18(26)14-30-20(27)19-15(2)22-25(16(19)3)17-8-6-5-7-9-17/h5-9H,4,10-14H2,1-3H3
InChIKeyLRNGXKGEIFSIGY-UHFFFAOYSA-N
MW414.46 g/mol
LogP1.95
Rot. Bonds5

About ethyl 4-[2-(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)oxyacetyl]piperazine-1-carboxylate

ethyl 4-[2-(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)oxyacetyl]piperazine-1-carboxylate (PubChem CID 7557092) has the molecular formula C21H26N4O5 and a molecular weight of 414.46 g/mol. Its IUPAC name is ethyl 4-[2-(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)oxyacetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)oxyacetyl]piperazine-1-carboxylate
PubChem CID7557092
Molecular FormulaC21H26N4O5
Molecular Weight414.46 g/mol
Exact Mass414.19
IUPAC Nameethyl 4-[2-(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)oxyacetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)COC(=O)c2c(C)nn(-c3ccccc3)c2C)CC1
InChIInChI=1S/C21H26N4O5/c1-4-29-21(28)24-12-10-23(11-13-24)18(26)14-30-20(27)19-15(2)22-25(16(19)3)17-8-6-5-7-9-17/h5-9H,4,10-14H2,1-3H3
InChIKeyLRNGXKGEIFSIGY-UHFFFAOYSA-N
XLogP1.95
TPSA93.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[2-(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)oxyacetyl]piperazine-1-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-(azocan-1-yl)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 9074725
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 7557086
[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 7557219
[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 55326454
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 9074955
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 7913722
ethyl 4-[2-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]acetyl]piperazine-1-carboxylate
CID 90507505
[2-oxo-2-(propylcarbamoylamino)ethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 2667653
[2-oxo-2-(N-prop-2-enylanilino)ethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 9074543
(2-oxo-2-thiophen-2-ylethyl) 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 2667731
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 7557103
ethyl 4-[N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164650

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)oxyacetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)oxyacetyl]piperazine-1-carboxylate (CID 7557092) is ethyl 4-[2-(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)oxyacetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)oxyacetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)oxyacetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)COC(=O)c2c(C)nn(-c3ccccc3)c2C)CC1.
What is the InChIKey of ethyl 4-[2-(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)oxyacetyl]piperazine-1-carboxylate?
The InChIKey is LRNGXKGEIFSIGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O5/c1-4-29-21(28)24-12-10-23(11-13-24)18(26)14-30-20(27)19-15(2)22-25(16(19)3)17-8-6-5-7-9-17/h5-9H,4,10-14H2,1-3H3.
What are the key properties of ethyl 4-[2-(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)oxyacetyl]piperazine-1-carboxylate?
ethyl 4-[2-(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)oxyacetyl]piperazine-1-carboxylate has a molecular weight of 414.46 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)oxyacetyl]piperazine-1-carboxylate is sourced from PubChem (CID 7557092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).