tert-butyl N-[1-(2-oxobut-3-enyl)pyrazol-4-yl]carbamate

C12H17N3O3 — CID 165471702

IUPACtert-butyl N-[1-(2-oxobut-3-enyl)pyrazol-4-yl]carbamate
SMILESC=CC(=O)Cn1cc(NC(=O)OC(C)(C)C)cn1
InChIInChI=1S/C12H17N3O3/c1-5-10(16)8-15-7-9(6-13-15)14-11(17)18-12(2,3)4/h5-7H,1,8H2,2-4H3,(H,14,17)
InChIKeyBOORGELJYQLHAT-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.99
Rot. Bonds4

About tert-butyl N-[1-(2-oxobut-3-enyl)pyrazol-4-yl]carbamate

tert-butyl N-[1-(2-oxobut-3-enyl)pyrazol-4-yl]carbamate (PubChem CID 165471702) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is tert-butyl N-[1-(2-oxobut-3-enyl)pyrazol-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(2-oxobut-3-enyl)pyrazol-4-yl]carbamate
PubChem CID165471702
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Nametert-butyl N-[1-(2-oxobut-3-enyl)pyrazol-4-yl]carbamate
SMILESC=CC(=O)Cn1cc(NC(=O)OC(C)(C)C)cn1
InChIInChI=1S/C12H17N3O3/c1-5-10(16)8-15-7-9(6-13-15)14-11(17)18-12(2,3)4/h5-7H,1,8H2,2-4H3,(H,14,17)
InChIKeyBOORGELJYQLHAT-UHFFFAOYSA-N
XLogP1.99
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(2-oxobut-3-enyl)pyrazol-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(2-oxobut-3-enyl)pyrazol-4-yl]carbamate (CID 165471702) is tert-butyl N-[1-(2-oxobut-3-enyl)pyrazol-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(2-oxobut-3-enyl)pyrazol-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(2-oxobut-3-enyl)pyrazol-4-yl]carbamate is C=CC(=O)Cn1cc(NC(=O)OC(C)(C)C)cn1.
What is the InChIKey of tert-butyl N-[1-(2-oxobut-3-enyl)pyrazol-4-yl]carbamate?
The InChIKey is BOORGELJYQLHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-5-10(16)8-15-7-9(6-13-15)14-11(17)18-12(2,3)4/h5-7H,1,8H2,2-4H3,(H,14,17).
What are the key properties of tert-butyl N-[1-(2-oxobut-3-enyl)pyrazol-4-yl]carbamate?
tert-butyl N-[1-(2-oxobut-3-enyl)pyrazol-4-yl]carbamate has a molecular weight of 251.29 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(2-oxobut-3-enyl)pyrazol-4-yl]carbamate is sourced from PubChem (CID 165471702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).