tert-butyl 4-[1-(2-ethoxy-2-oxoethyl)-3-phenylpyrazol-4-yl]piperazine-1-carboxylate

C22H30N4O4 — CID 59511239

IUPACtert-butyl 4-[1-(2-ethoxy-2-oxoethyl)-3-phenylpyrazol-4-yl]piperazine-1-carboxylate
SMILESCCOC(=O)Cn1cc(N2CCN(C(=O)OC(C)(C)C)CC2)c(-c2ccccc2)n1
InChIInChI=1S/C22H30N4O4/c1-5-29-19(27)16-26-15-18(20(23-26)17-9-7-6-8-10-17)24-11-13-25(14-12-24)21(28)30-22(2,3)4/h6-10,15H,5,11-14,16H2,1-4H3
InChIKeyXCFAOEKYIOGDMR-UHFFFAOYSA-N
MW414.51 g/mol
LogP3.17
Rot. Bonds5

About tert-butyl 4-[1-(2-ethoxy-2-oxoethyl)-3-phenylpyrazol-4-yl]piperazine-1-carboxylate

tert-butyl 4-[1-(2-ethoxy-2-oxoethyl)-3-phenylpyrazol-4-yl]piperazine-1-carboxylate (PubChem CID 59511239) has the molecular formula C22H30N4O4 and a molecular weight of 414.51 g/mol. Its IUPAC name is tert-butyl 4-[1-(2-ethoxy-2-oxoethyl)-3-phenylpyrazol-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(2-ethoxy-2-oxoethyl)-3-phenylpyrazol-4-yl]piperazine-1-carboxylate
PubChem CID59511239
Molecular FormulaC22H30N4O4
Molecular Weight414.51 g/mol
Exact Mass414.23
IUPAC Nametert-butyl 4-[1-(2-ethoxy-2-oxoethyl)-3-phenylpyrazol-4-yl]piperazine-1-carboxylate
SMILESCCOC(=O)Cn1cc(N2CCN(C(=O)OC(C)(C)C)CC2)c(-c2ccccc2)n1
InChIInChI=1S/C22H30N4O4/c1-5-29-19(27)16-26-15-18(20(23-26)17-9-7-6-8-10-17)24-11-13-25(14-12-24)21(28)30-22(2,3)4/h6-10,15H,5,11-14,16H2,1-4H3
InChIKeyXCFAOEKYIOGDMR-UHFFFAOYSA-N
XLogP3.17
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(2-ethoxy-2-oxoethyl)-3-phenylpyrazol-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(2-ethoxy-2-oxoethyl)-3-phenylpyrazol-4-yl]piperazine-1-carboxylate (CID 59511239) is tert-butyl 4-[1-(2-ethoxy-2-oxoethyl)-3-phenylpyrazol-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(2-ethoxy-2-oxoethyl)-3-phenylpyrazol-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(2-ethoxy-2-oxoethyl)-3-phenylpyrazol-4-yl]piperazine-1-carboxylate is CCOC(=O)Cn1cc(N2CCN(C(=O)OC(C)(C)C)CC2)c(-c2ccccc2)n1.
What is the InChIKey of tert-butyl 4-[1-(2-ethoxy-2-oxoethyl)-3-phenylpyrazol-4-yl]piperazine-1-carboxylate?
The InChIKey is XCFAOEKYIOGDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O4/c1-5-29-19(27)16-26-15-18(20(23-26)17-9-7-6-8-10-17)24-11-13-25(14-12-24)21(28)30-22(2,3)4/h6-10,15H,5,11-14,16H2,1-4H3.
What are the key properties of tert-butyl 4-[1-(2-ethoxy-2-oxoethyl)-3-phenylpyrazol-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[1-(2-ethoxy-2-oxoethyl)-3-phenylpyrazol-4-yl]piperazine-1-carboxylate has a molecular weight of 414.51 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(2-ethoxy-2-oxoethyl)-3-phenylpyrazol-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 59511239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).