tert-butyl N-[2-(1-formylpyrazol-3-yl)ethyl]carbamate

C11H17N3O3 — CID 91450229

IUPACtert-butyl N-[2-(1-formylpyrazol-3-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1ccn(C=O)n1
InChIInChI=1S/C11H17N3O3/c1-11(2,3)17-10(16)12-6-4-9-5-7-14(8-15)13-9/h5,7-8H,4,6H2,1-3H3,(H,12,16)
InChIKeyOQXLYEZPWBGIEV-UHFFFAOYSA-N
MW239.27 g/mol
LogP0.99
Rot. Bonds4

About tert-butyl N-[2-(1-formylpyrazol-3-yl)ethyl]carbamate

tert-butyl N-[2-(1-formylpyrazol-3-yl)ethyl]carbamate (PubChem CID 91450229) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is tert-butyl N-[2-(1-formylpyrazol-3-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(1-formylpyrazol-3-yl)ethyl]carbamate
PubChem CID91450229
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Nametert-butyl N-[2-(1-formylpyrazol-3-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1ccn(C=O)n1
InChIInChI=1S/C11H17N3O3/c1-11(2,3)17-10(16)12-6-4-9-5-7-14(8-15)13-9/h5,7-8H,4,6H2,1-3H3,(H,12,16)
InChIKeyOQXLYEZPWBGIEV-UHFFFAOYSA-N
XLogP0.99
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-[2-(1-formylpyrazol-3-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(1-formylpyrazol-3-yl)ethyl]carbamate (CID 91450229) is tert-butyl N-[2-(1-formylpyrazol-3-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(1-formylpyrazol-3-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(1-formylpyrazol-3-yl)ethyl]carbamate is CC(C)(C)OC(=O)NCCc1ccn(C=O)n1.
What is the InChIKey of tert-butyl N-[2-(1-formylpyrazol-3-yl)ethyl]carbamate?
The InChIKey is OQXLYEZPWBGIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-11(2,3)17-10(16)12-6-4-9-5-7-14(8-15)13-9/h5,7-8H,4,6H2,1-3H3,(H,12,16).
What are the key properties of tert-butyl N-[2-(1-formylpyrazol-3-yl)ethyl]carbamate?
tert-butyl N-[2-(1-formylpyrazol-3-yl)ethyl]carbamate has a molecular weight of 239.27 g/mol, XLogP of 0.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(1-formylpyrazol-3-yl)ethyl]carbamate is sourced from PubChem (CID 91450229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).