tert-butyl N-[2-[3-[(2,6-dioxopiperidin-3-yl)amino]pyrazol-1-yl]ethyl]-N-methylcarbamate

C16H25N5O4 — CID 166117429

IUPACtert-butyl N-[2-[3-[(2,6-dioxopiperidin-3-yl)amino]pyrazol-1-yl]ethyl]-N-methylcarbamate
SMILESCN(CCn1ccc(NC2CCC(=O)NC2=O)n1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H25N5O4/c1-16(2,3)25-15(24)20(4)9-10-21-8-7-12(19-21)17-11-5-6-13(22)18-14(11)23/h7-8,11H,5-6,9-10H2,1-4H3,(H,17,19)(H,18,22,23)
InChIKeyBYIKGVHPLGBJRZ-UHFFFAOYSA-N
MW351.41 g/mol
LogP0.97
Rot. Bonds5

About tert-butyl N-[2-[3-[(2,6-dioxopiperidin-3-yl)amino]pyrazol-1-yl]ethyl]-N-methylcarbamate

tert-butyl N-[2-[3-[(2,6-dioxopiperidin-3-yl)amino]pyrazol-1-yl]ethyl]-N-methylcarbamate (PubChem CID 166117429) has the molecular formula C16H25N5O4 and a molecular weight of 351.41 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[(2,6-dioxopiperidin-3-yl)amino]pyrazol-1-yl]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-[(2,6-dioxopiperidin-3-yl)amino]pyrazol-1-yl]ethyl]-N-methylcarbamate
PubChem CID166117429
Molecular FormulaC16H25N5O4
Molecular Weight351.41 g/mol
Exact Mass351.19
IUPAC Nametert-butyl N-[2-[3-[(2,6-dioxopiperidin-3-yl)amino]pyrazol-1-yl]ethyl]-N-methylcarbamate
SMILESCN(CCn1ccc(NC2CCC(=O)NC2=O)n1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H25N5O4/c1-16(2,3)25-15(24)20(4)9-10-21-8-7-12(19-21)17-11-5-6-13(22)18-14(11)23/h7-8,11H,5-6,9-10H2,1-4H3,(H,17,19)(H,18,22,23)
InChIKeyBYIKGVHPLGBJRZ-UHFFFAOYSA-N
XLogP0.97
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-[(2,6-dioxopiperidin-3-yl)amino]pyrazol-1-yl]ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[3-[(2,6-dioxopiperidin-3-yl)amino]pyrazol-1-yl]ethyl]-N-methylcarbamate (CID 166117429) is tert-butyl N-[2-[3-[(2,6-dioxopiperidin-3-yl)amino]pyrazol-1-yl]ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[3-[(2,6-dioxopiperidin-3-yl)amino]pyrazol-1-yl]ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[3-[(2,6-dioxopiperidin-3-yl)amino]pyrazol-1-yl]ethyl]-N-methylcarbamate is CN(CCn1ccc(NC2CCC(=O)NC2=O)n1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[3-[(2,6-dioxopiperidin-3-yl)amino]pyrazol-1-yl]ethyl]-N-methylcarbamate?
The InChIKey is BYIKGVHPLGBJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O4/c1-16(2,3)25-15(24)20(4)9-10-21-8-7-12(19-21)17-11-5-6-13(22)18-14(11)23/h7-8,11H,5-6,9-10H2,1-4H3,(H,17,19)(H,18,22,23).
What are the key properties of tert-butyl N-[2-[3-[(2,6-dioxopiperidin-3-yl)amino]pyrazol-1-yl]ethyl]-N-methylcarbamate?
tert-butyl N-[2-[3-[(2,6-dioxopiperidin-3-yl)amino]pyrazol-1-yl]ethyl]-N-methylcarbamate has a molecular weight of 351.41 g/mol, XLogP of 0.97, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-[(2,6-dioxopiperidin-3-yl)amino]pyrazol-1-yl]ethyl]-N-methylcarbamate is sourced from PubChem (CID 166117429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).