ethyl 1-[1-(2-acetyloxy-2-methylpropanoyl)piperidin-4-yl]-5-tert-butylpyrazole-3-carboxylate

C21H33N3O5 — CID 83279622

IUPACethyl 1-[1-(2-acetyloxy-2-methylpropanoyl)piperidin-4-yl]-5-tert-butylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C(C)(C)C)n(C2CCN(C(=O)C(C)(C)OC(C)=O)CC2)n1
InChIInChI=1S/C21H33N3O5/c1-8-28-18(26)16-13-17(20(3,4)5)24(22-16)15-9-11-23(12-10-15)19(27)21(6,7)29-14(2)25/h13,15H,8-12H2,1-7H3
InChIKeyZIJICXHNAFAQOP-UHFFFAOYSA-N
MW407.51 g/mol
LogP2.86
Rot. Bonds5

About ethyl 1-[1-(2-acetyloxy-2-methylpropanoyl)piperidin-4-yl]-5-tert-butylpyrazole-3-carboxylate

ethyl 1-[1-(2-acetyloxy-2-methylpropanoyl)piperidin-4-yl]-5-tert-butylpyrazole-3-carboxylate (PubChem CID 83279622) has the molecular formula C21H33N3O5 and a molecular weight of 407.51 g/mol. Its IUPAC name is ethyl 1-[1-(2-acetyloxy-2-methylpropanoyl)piperidin-4-yl]-5-tert-butylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-(2-acetyloxy-2-methylpropanoyl)piperidin-4-yl]-5-tert-butylpyrazole-3-carboxylate
PubChem CID83279622
Molecular FormulaC21H33N3O5
Molecular Weight407.51 g/mol
Exact Mass407.24
IUPAC Nameethyl 1-[1-(2-acetyloxy-2-methylpropanoyl)piperidin-4-yl]-5-tert-butylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C(C)(C)C)n(C2CCN(C(=O)C(C)(C)OC(C)=O)CC2)n1
InChIInChI=1S/C21H33N3O5/c1-8-28-18(26)16-13-17(20(3,4)5)24(22-16)15-9-11-23(12-10-15)19(27)21(6,7)29-14(2)25/h13,15H,8-12H2,1-7H3
InChIKeyZIJICXHNAFAQOP-UHFFFAOYSA-N
XLogP2.86
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 1-[1-(2-acetyloxy-2-methylpropanoyl)piperidin-4-yl]-5-tert-butylpyrazole-3-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-(2-acetyloxy-2-methylpropanoyl)piperidin-4-yl]-5-tert-butylpyrazole-3-carboxylate?
The IUPAC name of ethyl 1-[1-(2-acetyloxy-2-methylpropanoyl)piperidin-4-yl]-5-tert-butylpyrazole-3-carboxylate (CID 83279622) is ethyl 1-[1-(2-acetyloxy-2-methylpropanoyl)piperidin-4-yl]-5-tert-butylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-[1-(2-acetyloxy-2-methylpropanoyl)piperidin-4-yl]-5-tert-butylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-[1-(2-acetyloxy-2-methylpropanoyl)piperidin-4-yl]-5-tert-butylpyrazole-3-carboxylate is CCOC(=O)c1cc(C(C)(C)C)n(C2CCN(C(=O)C(C)(C)OC(C)=O)CC2)n1.
What is the InChIKey of ethyl 1-[1-(2-acetyloxy-2-methylpropanoyl)piperidin-4-yl]-5-tert-butylpyrazole-3-carboxylate?
The InChIKey is ZIJICXHNAFAQOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O5/c1-8-28-18(26)16-13-17(20(3,4)5)24(22-16)15-9-11-23(12-10-15)19(27)21(6,7)29-14(2)25/h13,15H,8-12H2,1-7H3.
What are the key properties of ethyl 1-[1-(2-acetyloxy-2-methylpropanoyl)piperidin-4-yl]-5-tert-butylpyrazole-3-carboxylate?
ethyl 1-[1-(2-acetyloxy-2-methylpropanoyl)piperidin-4-yl]-5-tert-butylpyrazole-3-carboxylate has a molecular weight of 407.51 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-(2-acetyloxy-2-methylpropanoyl)piperidin-4-yl]-5-tert-butylpyrazole-3-carboxylate is sourced from PubChem (CID 83279622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).