tert-butyl formate;3-(6-chloropyrazolo[1,5-a]pyrazin-4-yl)oxy-N-methylcyclobutan-1-amine;ethane

C18H29ClN4O3 — CID 163301971

IUPACtert-butyl formate;3-(6-chloropyrazolo[1,5-a]pyrazin-4-yl)oxy-N-methylcyclobutan-1-amine;ethane
SMILESCC.CC(C)(C)OC=O.CNC1CC(Oc2nc(Cl)cn3nccc23)C1
InChIInChI=1S/C11H13ClN4O.C5H10O2.C2H6/c1-13-7-4-8(5-7)17-11-9-2-3-14-16(9)6-10(12)15-11;1-5(2,3)7-4-6;1-2/h2-3,6-8,13H,4-5H2,1H3;4H,1-3H3;1-2H3
InChIKeyTYQVIOQCIJNPLC-UHFFFAOYSA-N
MW384.91 g/mol
LogP3.50
Rot. Bonds4

About tert-butyl formate;3-(6-chloropyrazolo[1,5-a]pyrazin-4-yl)oxy-N-methylcyclobutan-1-amine;ethane

tert-butyl formate;3-(6-chloropyrazolo[1,5-a]pyrazin-4-yl)oxy-N-methylcyclobutan-1-amine;ethane (PubChem CID 163301971) has the molecular formula C18H29ClN4O3 and a molecular weight of 384.91 g/mol. Its IUPAC name is tert-butyl formate;3-(6-chloropyrazolo[1,5-a]pyrazin-4-yl)oxy-N-methylcyclobutan-1-amine;ethane.

Molecular Properties

Compound Nametert-butyl formate;3-(6-chloropyrazolo[1,5-a]pyrazin-4-yl)oxy-N-methylcyclobutan-1-amine;ethane
PubChem CID163301971
Molecular FormulaC18H29ClN4O3
Molecular Weight384.91 g/mol
Exact Mass384.19
IUPAC Nametert-butyl formate;3-(6-chloropyrazolo[1,5-a]pyrazin-4-yl)oxy-N-methylcyclobutan-1-amine;ethane
SMILESCC.CC(C)(C)OC=O.CNC1CC(Oc2nc(Cl)cn3nccc23)C1
InChIInChI=1S/C11H13ClN4O.C5H10O2.C2H6/c1-13-7-4-8(5-7)17-11-9-2-3-14-16(9)6-10(12)15-11;1-5(2,3)7-4-6;1-2/h2-3,6-8,13H,4-5H2,1H3;4H,1-3H3;1-2H3
InChIKeyTYQVIOQCIJNPLC-UHFFFAOYSA-N
XLogP3.50
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.91
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;3-(6-chloropyrazolo[1,5-a]pyrazin-4-yl)oxy-N-methylcyclobutan-1-amine;ethane?
The IUPAC name of tert-butyl formate;3-(6-chloropyrazolo[1,5-a]pyrazin-4-yl)oxy-N-methylcyclobutan-1-amine;ethane (CID 163301971) is tert-butyl formate;3-(6-chloropyrazolo[1,5-a]pyrazin-4-yl)oxy-N-methylcyclobutan-1-amine;ethane.
What is the SMILES notation for tert-butyl formate;3-(6-chloropyrazolo[1,5-a]pyrazin-4-yl)oxy-N-methylcyclobutan-1-amine;ethane?
The canonical SMILES for tert-butyl formate;3-(6-chloropyrazolo[1,5-a]pyrazin-4-yl)oxy-N-methylcyclobutan-1-amine;ethane is CC.CC(C)(C)OC=O.CNC1CC(Oc2nc(Cl)cn3nccc23)C1.
What is the InChIKey of tert-butyl formate;3-(6-chloropyrazolo[1,5-a]pyrazin-4-yl)oxy-N-methylcyclobutan-1-amine;ethane?
The InChIKey is TYQVIOQCIJNPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN4O.C5H10O2.C2H6/c1-13-7-4-8(5-7)17-11-9-2-3-14-16(9)6-10(12)15-11;1-5(2,3)7-4-6;1-2/h2-3,6-8,13H,4-5H2,1H3;4H,1-3H3;1-2H3.
What are the key properties of tert-butyl formate;3-(6-chloropyrazolo[1,5-a]pyrazin-4-yl)oxy-N-methylcyclobutan-1-amine;ethane?
tert-butyl formate;3-(6-chloropyrazolo[1,5-a]pyrazin-4-yl)oxy-N-methylcyclobutan-1-amine;ethane has a molecular weight of 384.91 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;3-(6-chloropyrazolo[1,5-a]pyrazin-4-yl)oxy-N-methylcyclobutan-1-amine;ethane is sourced from PubChem (CID 163301971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).