tert-butyl (NE)-N-[pyrazol-1-yl-[(2,2,2-trifluoroacetyl)amino]methylidene]carbamate

C11H13F3N4O3 — CID 142584940

IUPACtert-butyl (NE)-N-[pyrazol-1-yl-[(2,2,2-trifluoroacetyl)amino]methylidene]carbamate
SMILESCC(C)(C)OC(=O)/N=C(\NC(=O)C(F)(F)F)n1cccn1
InChIInChI=1S/C11H13F3N4O3/c1-10(2,3)21-9(20)17-8(18-6-4-5-15-18)16-7(19)11(12,13)14/h4-6H,1-3H3,(H,16,17,19,20)
InChIKeyJLMUJVVPAITXSJ-UHFFFAOYSA-N
MW306.24 g/mol
LogP1.70
Rot. Bonds

About tert-butyl (NE)-N-[pyrazol-1-yl-[(2,2,2-trifluoroacetyl)amino]methylidene]carbamate

tert-butyl (NE)-N-[pyrazol-1-yl-[(2,2,2-trifluoroacetyl)amino]methylidene]carbamate (PubChem CID 142584940) has the molecular formula C11H13F3N4O3 and a molecular weight of 306.24 g/mol. Its IUPAC name is tert-butyl (NE)-N-[pyrazol-1-yl-[(2,2,2-trifluoroacetyl)amino]methylidene]carbamate.

Molecular Properties

Compound Nametert-butyl (NE)-N-[pyrazol-1-yl-[(2,2,2-trifluoroacetyl)amino]methylidene]carbamate
PubChem CID142584940
Molecular FormulaC11H13F3N4O3
Molecular Weight306.24 g/mol
Exact Mass306.09
IUPAC Nametert-butyl (NE)-N-[pyrazol-1-yl-[(2,2,2-trifluoroacetyl)amino]methylidene]carbamate
SMILESCC(C)(C)OC(=O)/N=C(\NC(=O)C(F)(F)F)n1cccn1
InChIInChI=1S/C11H13F3N4O3/c1-10(2,3)21-9(20)17-8(18-6-4-5-15-18)16-7(19)11(12,13)14/h4-6H,1-3H3,(H,16,17,19,20)
InChIKeyJLMUJVVPAITXSJ-UHFFFAOYSA-N
XLogP1.70
TPSA85.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 51.70
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'}

Analyze tert-butyl (NE)-N-[pyrazol-1-yl-[(2,2,2-trifluoroacetyl)amino]methylidene]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (NE)-N-[pyrazol-1-yl-[(2,2,2-trifluoroacetyl)amino]methylidene]carbamate?
The IUPAC name of tert-butyl (NE)-N-[pyrazol-1-yl-[(2,2,2-trifluoroacetyl)amino]methylidene]carbamate (CID 142584940) is tert-butyl (NE)-N-[pyrazol-1-yl-[(2,2,2-trifluoroacetyl)amino]methylidene]carbamate.
What is the SMILES notation for tert-butyl (NE)-N-[pyrazol-1-yl-[(2,2,2-trifluoroacetyl)amino]methylidene]carbamate?
The canonical SMILES for tert-butyl (NE)-N-[pyrazol-1-yl-[(2,2,2-trifluoroacetyl)amino]methylidene]carbamate is CC(C)(C)OC(=O)/N=C(\NC(=O)C(F)(F)F)n1cccn1.
What is the InChIKey of tert-butyl (NE)-N-[pyrazol-1-yl-[(2,2,2-trifluoroacetyl)amino]methylidene]carbamate?
The InChIKey is JLMUJVVPAITXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N4O3/c1-10(2,3)21-9(20)17-8(18-6-4-5-15-18)16-7(19)11(12,13)14/h4-6H,1-3H3,(H,16,17,19,20).
What are the key properties of tert-butyl (NE)-N-[pyrazol-1-yl-[(2,2,2-trifluoroacetyl)amino]methylidene]carbamate?
tert-butyl (NE)-N-[pyrazol-1-yl-[(2,2,2-trifluoroacetyl)amino]methylidene]carbamate has a molecular weight of 306.24 g/mol, XLogP of 1.70, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (NE)-N-[pyrazol-1-yl-[(2,2,2-trifluoroacetyl)amino]methylidene]carbamate is sourced from PubChem (CID 142584940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).