tert-butyl 4-[2-(4-oxo-6,7-dihydro-5H-indazol-1-yl)acetyl]piperazine-1-carboxylate

C18H26N4O4 — CID 166626546

IUPACtert-butyl 4-[2-(4-oxo-6,7-dihydro-5H-indazol-1-yl)acetyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)Cn2ncc3c2CCCC3=O)CC1
InChIInChI=1S/C18H26N4O4/c1-18(2,3)26-17(25)21-9-7-20(8-10-21)16(24)12-22-14-5-4-6-15(23)13(14)11-19-22/h11H,4-10,12H2,1-3H3
InChIKeyKIYJOFZBHCTHJB-UHFFFAOYSA-N
MW362.43 g/mol
LogP1.48
Rot. Bonds2

About tert-butyl 4-[2-(4-oxo-6,7-dihydro-5H-indazol-1-yl)acetyl]piperazine-1-carboxylate

tert-butyl 4-[2-(4-oxo-6,7-dihydro-5H-indazol-1-yl)acetyl]piperazine-1-carboxylate (PubChem CID 166626546) has the molecular formula C18H26N4O4 and a molecular weight of 362.43 g/mol. Its IUPAC name is tert-butyl 4-[2-(4-oxo-6,7-dihydro-5H-indazol-1-yl)acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(4-oxo-6,7-dihydro-5H-indazol-1-yl)acetyl]piperazine-1-carboxylate
PubChem CID166626546
Molecular FormulaC18H26N4O4
Molecular Weight362.43 g/mol
Exact Mass362.20
IUPAC Nametert-butyl 4-[2-(4-oxo-6,7-dihydro-5H-indazol-1-yl)acetyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)Cn2ncc3c2CCCC3=O)CC1
InChIInChI=1S/C18H26N4O4/c1-18(2,3)26-17(25)21-9-7-20(8-10-21)16(24)12-22-14-5-4-6-15(23)13(14)11-19-22/h11H,4-10,12H2,1-3H3
InChIKeyKIYJOFZBHCTHJB-UHFFFAOYSA-N
XLogP1.48
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(4-oxo-6,7-dihydro-5H-indazol-1-yl)acetyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(4-oxo-6,7-dihydro-5H-indazol-1-yl)acetyl]piperazine-1-carboxylate (CID 166626546) is tert-butyl 4-[2-(4-oxo-6,7-dihydro-5H-indazol-1-yl)acetyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(4-oxo-6,7-dihydro-5H-indazol-1-yl)acetyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(4-oxo-6,7-dihydro-5H-indazol-1-yl)acetyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)Cn2ncc3c2CCCC3=O)CC1.
What is the InChIKey of tert-butyl 4-[2-(4-oxo-6,7-dihydro-5H-indazol-1-yl)acetyl]piperazine-1-carboxylate?
The InChIKey is KIYJOFZBHCTHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O4/c1-18(2,3)26-17(25)21-9-7-20(8-10-21)16(24)12-22-14-5-4-6-15(23)13(14)11-19-22/h11H,4-10,12H2,1-3H3.
What are the key properties of tert-butyl 4-[2-(4-oxo-6,7-dihydro-5H-indazol-1-yl)acetyl]piperazine-1-carboxylate?
tert-butyl 4-[2-(4-oxo-6,7-dihydro-5H-indazol-1-yl)acetyl]piperazine-1-carboxylate has a molecular weight of 362.43 g/mol, XLogP of 1.48, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(4-oxo-6,7-dihydro-5H-indazol-1-yl)acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 166626546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).