ethyl 1-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl]piperidine-4-carboxylate

C21H28N4O3 — CID 8931236

IUPACethyl 1-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CC(=O)Nc2c(C)nn(-c3ccccc3)c2C)CC1
InChIInChI=1S/C21H28N4O3/c1-4-28-21(27)17-10-12-24(13-11-17)14-19(26)22-20-15(2)23-25(16(20)3)18-8-6-5-7-9-18/h5-9,17H,4,10-14H2,1-3H3,(H,22,26)
InChIKeyDWGBKTKBSGSDBC-UHFFFAOYSA-N
MW384.48 g/mol
LogP2.70
Rot. Bonds6

About ethyl 1-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl]piperidine-4-carboxylate

ethyl 1-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl]piperidine-4-carboxylate (PubChem CID 8931236) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is ethyl 1-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl]piperidine-4-carboxylate
PubChem CID8931236
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Nameethyl 1-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CC(=O)Nc2c(C)nn(-c3ccccc3)c2C)CC1
InChIInChI=1S/C21H28N4O3/c1-4-28-21(27)17-10-12-24(13-11-17)14-19(26)22-20-15(2)23-25(16(20)3)18-8-6-5-7-9-18/h5-9,17H,4,10-14H2,1-3H3,(H,22,26)
InChIKeyDWGBKTKBSGSDBC-UHFFFAOYSA-N
XLogP2.70
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl]-N-pyridin-2-ylpiperidine-4-carboxamide
CID 55816585
N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-(4-hydroxypiperidin-1-yl)acetamide
CID 34134610
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] butanoate
CID 7796847
[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] cyclobutanecarboxylate
CID 7717201
ethyl 1-[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl]piperidine-4-carboxylate
CID 36800218
ethyl 1-[2-oxo-2-[4-(2-phenoxyethoxy)anilino]ethyl]piperidine-4-carboxylate
CID 54837905
ethyl 1-[2-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]oxyacetyl]piperidine-4-carboxylate
CID 8628629
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[3-[(sulfamoylamino)methyl]piperidin-1-yl]acetamide
CID 51135123
ethyl 1-[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]piperidine-4-carboxylate
CID 8931481
ethyl 1-[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl]piperidine-4-carboxylate
CID 8931532
3-(4-cyclohexyloxypiperidin-1-yl)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide
CID 86873912
ethyl 1-(5-chloro-3-methyl-1-phenylpyrazole-4-carbonyl)piperidine-4-carboxylate
CID 4808931

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl]piperidine-4-carboxylate (CID 8931236) is ethyl 1-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(CC(=O)Nc2c(C)nn(-c3ccccc3)c2C)CC1.
What is the InChIKey of ethyl 1-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl]piperidine-4-carboxylate?
The InChIKey is DWGBKTKBSGSDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-4-28-21(27)17-10-12-24(13-11-17)14-19(26)22-20-15(2)23-25(16(20)3)18-8-6-5-7-9-18/h5-9,17H,4,10-14H2,1-3H3,(H,22,26).
What are the key properties of ethyl 1-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl]piperidine-4-carboxylate?
ethyl 1-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl]piperidine-4-carboxylate has a molecular weight of 384.48 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl]piperidine-4-carboxylate is sourced from PubChem (CID 8931236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).