ethyl 1-[4-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-4-oxobutanoyl]piperidine-4-carboxylate

C25H34N4O4 — CID 3330447

IUPACethyl 1-[4-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-4-oxobutanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CCC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)CC1
InChIInChI=1S/C25H34N4O4/c1-5-33-24(32)18-13-15-28(16-14-18)23(31)12-11-22(30)26-21-17-20(25(2,3)4)27-29(21)19-9-7-6-8-10-19/h6-10,17-18H,5,11-16H2,1-4H3,(H,26,30)
InChIKeyGYGAPWJINCBNHR-UHFFFAOYSA-N
MW454.57 g/mol
LogP3.69
Rot. Bonds7

About ethyl 1-[4-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-4-oxobutanoyl]piperidine-4-carboxylate

ethyl 1-[4-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-4-oxobutanoyl]piperidine-4-carboxylate (PubChem CID 3330447) has the molecular formula C25H34N4O4 and a molecular weight of 454.57 g/mol. Its IUPAC name is ethyl 1-[4-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-4-oxobutanoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-4-oxobutanoyl]piperidine-4-carboxylate
PubChem CID3330447
Molecular FormulaC25H34N4O4
Molecular Weight454.57 g/mol
Exact Mass454.26
IUPAC Nameethyl 1-[4-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-4-oxobutanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CCC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)CC1
InChIInChI=1S/C25H34N4O4/c1-5-33-24(32)18-13-15-28(16-14-18)23(31)12-11-22(30)26-21-17-20(25(2,3)4)27-29(21)19-9-7-6-8-10-19/h6-10,17-18H,5,11-16H2,1-4H3,(H,26,30)
InChIKeyGYGAPWJINCBNHR-UHFFFAOYSA-N
XLogP3.69
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 1-[4-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-4-oxobutanoyl]piperidine-4-carboxylate with MolForge

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Related Compounds

ethyl (3R)-1-[4-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]amino]-4-oxobutanoyl]piperidine-3-carboxylate
CID 92518145
ethyl 4-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]piperazine-1-carboxylate
CID 27994543
[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2-cyclopentylacetate
CID 7722369
N'-(3-tert-butyl-1-phenylpyrazol-5-yl)-N-(3-methoxypropyl)butanediamide
CID 4242290
ethyl 1-(3-phenylpropanoyl)piperidine-4-carboxylate
CID 669998
[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 6591087
[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 4575404
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-phenylsulfanylacetamide
CID 4259022
2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide
CID 124742746
[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 3911610
ethyl 1-[2-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]oxyacetyl]piperidine-4-carboxylate
CID 8628629
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-(3-phenylpropanoyl)piperidin-4-yl]methyl]phenyl]urea
CID 68823022

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-4-oxobutanoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[4-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-4-oxobutanoyl]piperidine-4-carboxylate (CID 3330447) is ethyl 1-[4-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-4-oxobutanoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-4-oxobutanoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[4-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-4-oxobutanoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)CCC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)CC1.
What is the InChIKey of ethyl 1-[4-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-4-oxobutanoyl]piperidine-4-carboxylate?
The InChIKey is GYGAPWJINCBNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O4/c1-5-33-24(32)18-13-15-28(16-14-18)23(31)12-11-22(30)26-21-17-20(25(2,3)4)27-29(21)19-9-7-6-8-10-19/h6-10,17-18H,5,11-16H2,1-4H3,(H,26,30).
What are the key properties of ethyl 1-[4-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-4-oxobutanoyl]piperidine-4-carboxylate?
ethyl 1-[4-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-4-oxobutanoyl]piperidine-4-carboxylate has a molecular weight of 454.57 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-4-oxobutanoyl]piperidine-4-carboxylate is sourced from PubChem (CID 3330447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).