tert-butyl N-[acetamido(pyrazol-1-yl)methylidene]carbamate

C11H16N4O3 — CID 75038964

IUPACtert-butyl N-[acetamido(pyrazol-1-yl)methylidene]carbamate
SMILESCC(=O)NC(=NC(=O)OC(C)(C)C)n1cccn1
InChIInChI=1S/C11H16N4O3/c1-8(16)13-9(15-7-5-6-12-15)14-10(17)18-11(2,3)4/h5-7H,1-4H3,(H,13,14,16,17)
InChIKeyJUDHMMLIGORVDA-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.16
Rot. Bonds

About tert-butyl N-[acetamido(pyrazol-1-yl)methylidene]carbamate

tert-butyl N-[acetamido(pyrazol-1-yl)methylidene]carbamate (PubChem CID 75038964) has the molecular formula C11H16N4O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is tert-butyl N-[acetamido(pyrazol-1-yl)methylidene]carbamate.

Molecular Properties

Compound Nametert-butyl N-[acetamido(pyrazol-1-yl)methylidene]carbamate
PubChem CID75038964
Molecular FormulaC11H16N4O3
Molecular Weight252.27 g/mol
Exact Mass252.12
IUPAC Nametert-butyl N-[acetamido(pyrazol-1-yl)methylidene]carbamate
SMILESCC(=O)NC(=NC(=O)OC(C)(C)C)n1cccn1
InChIInChI=1S/C11H16N4O3/c1-8(16)13-9(15-7-5-6-12-15)14-10(17)18-11(2,3)4/h5-7H,1-4H3,(H,13,14,16,17)
InChIKeyJUDHMMLIGORVDA-UHFFFAOYSA-N
XLogP1.16
TPSA85.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[acetamido(pyrazol-1-yl)methylidene]carbamate?
The IUPAC name of tert-butyl N-[acetamido(pyrazol-1-yl)methylidene]carbamate (CID 75038964) is tert-butyl N-[acetamido(pyrazol-1-yl)methylidene]carbamate.
What is the SMILES notation for tert-butyl N-[acetamido(pyrazol-1-yl)methylidene]carbamate?
The canonical SMILES for tert-butyl N-[acetamido(pyrazol-1-yl)methylidene]carbamate is CC(=O)NC(=NC(=O)OC(C)(C)C)n1cccn1.
What is the InChIKey of tert-butyl N-[acetamido(pyrazol-1-yl)methylidene]carbamate?
The InChIKey is JUDHMMLIGORVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O3/c1-8(16)13-9(15-7-5-6-12-15)14-10(17)18-11(2,3)4/h5-7H,1-4H3,(H,13,14,16,17).
What are the key properties of tert-butyl N-[acetamido(pyrazol-1-yl)methylidene]carbamate?
tert-butyl N-[acetamido(pyrazol-1-yl)methylidene]carbamate has a molecular weight of 252.27 g/mol, XLogP of 1.16, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[acetamido(pyrazol-1-yl)methylidene]carbamate is sourced from PubChem (CID 75038964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).