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

C19H30N4O4 — CID 42691661

IUPACethyl 1-[1-(2-acetamidoacetyl)piperidin-4-yl]-5-tert-butylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C(C)(C)C)n(C2CCN(C(=O)CNC(C)=O)CC2)n1
InChIInChI=1S/C19H30N4O4/c1-6-27-18(26)15-11-16(19(3,4)5)23(21-15)14-7-9-22(10-8-14)17(25)12-20-13(2)24/h11,14H,6-10,12H2,1-5H3,(H,20,24)
InChIKeyDXVOUXCJPSAPJH-UHFFFAOYSA-N
MW378.47 g/mol
LogP1.66
Rot. Bonds5

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

ethyl 1-[1-(2-acetamidoacetyl)piperidin-4-yl]-5-tert-butylpyrazole-3-carboxylate (PubChem CID 42691661) has the molecular formula C19H30N4O4 and a molecular weight of 378.47 g/mol. Its IUPAC name is ethyl 1-[1-(2-acetamidoacetyl)piperidin-4-yl]-5-tert-butylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-(2-acetamidoacetyl)piperidin-4-yl]-5-tert-butylpyrazole-3-carboxylate
PubChem CID42691661
Molecular FormulaC19H30N4O4
Molecular Weight378.47 g/mol
Exact Mass378.23
IUPAC Nameethyl 1-[1-(2-acetamidoacetyl)piperidin-4-yl]-5-tert-butylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C(C)(C)C)n(C2CCN(C(=O)CNC(C)=O)CC2)n1
InChIInChI=1S/C19H30N4O4/c1-6-27-18(26)15-11-16(19(3,4)5)23(21-15)14-7-9-22(10-8-14)17(25)12-20-13(2)24/h11,14H,6-10,12H2,1-5H3,(H,20,24)
InChIKeyDXVOUXCJPSAPJH-UHFFFAOYSA-N
XLogP1.66
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 1-[1-(2-acetamidoacetyl)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-acetamidoacetyl)piperidin-4-yl]-5-tert-butylpyrazole-3-carboxylate?
The IUPAC name of ethyl 1-[1-(2-acetamidoacetyl)piperidin-4-yl]-5-tert-butylpyrazole-3-carboxylate (CID 42691661) is ethyl 1-[1-(2-acetamidoacetyl)piperidin-4-yl]-5-tert-butylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-[1-(2-acetamidoacetyl)piperidin-4-yl]-5-tert-butylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-[1-(2-acetamidoacetyl)piperidin-4-yl]-5-tert-butylpyrazole-3-carboxylate is CCOC(=O)c1cc(C(C)(C)C)n(C2CCN(C(=O)CNC(C)=O)CC2)n1.
What is the InChIKey of ethyl 1-[1-(2-acetamidoacetyl)piperidin-4-yl]-5-tert-butylpyrazole-3-carboxylate?
The InChIKey is DXVOUXCJPSAPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O4/c1-6-27-18(26)15-11-16(19(3,4)5)23(21-15)14-7-9-22(10-8-14)17(25)12-20-13(2)24/h11,14H,6-10,12H2,1-5H3,(H,20,24).
What are the key properties of ethyl 1-[1-(2-acetamidoacetyl)piperidin-4-yl]-5-tert-butylpyrazole-3-carboxylate?
ethyl 1-[1-(2-acetamidoacetyl)piperidin-4-yl]-5-tert-butylpyrazole-3-carboxylate has a molecular weight of 378.47 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-(2-acetamidoacetyl)piperidin-4-yl]-5-tert-butylpyrazole-3-carboxylate is sourced from PubChem (CID 42691661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).