tert-butyl N-[[3-tert-butyl-1-[(E)-2,2,2-trifluoroethylideneamino]pyrazol-5-yl]methyl]carbamate

C15H23F3N4O2 — CID 59637318

IUPACtert-butyl N-[[3-tert-butyl-1-[(E)-2,2,2-trifluoroethylideneamino]pyrazol-5-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc(C(C)(C)C)nn1/N=C/C(F)(F)F
InChIInChI=1S/C15H23F3N4O2/c1-13(2,3)11-7-10(8-19-12(23)24-14(4,5)6)22(21-11)20-9-15(16,17)18/h7,9H,8H2,1-6H3,(H,19,23)/b20-9+
InChIKeyJNIXHQFVEXSZKQ-AWQFTUOYSA-N
MW348.37 g/mol
LogP3.60
Rot. Bonds3

About tert-butyl N-[[3-tert-butyl-1-[(E)-2,2,2-trifluoroethylideneamino]pyrazol-5-yl]methyl]carbamate

tert-butyl N-[[3-tert-butyl-1-[(E)-2,2,2-trifluoroethylideneamino]pyrazol-5-yl]methyl]carbamate (PubChem CID 59637318) has the molecular formula C15H23F3N4O2 and a molecular weight of 348.37 g/mol. Its IUPAC name is tert-butyl N-[[3-tert-butyl-1-[(E)-2,2,2-trifluoroethylideneamino]pyrazol-5-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-tert-butyl-1-[(E)-2,2,2-trifluoroethylideneamino]pyrazol-5-yl]methyl]carbamate
PubChem CID59637318
Molecular FormulaC15H23F3N4O2
Molecular Weight348.37 g/mol
Exact Mass348.18
IUPAC Nametert-butyl N-[[3-tert-butyl-1-[(E)-2,2,2-trifluoroethylideneamino]pyrazol-5-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc(C(C)(C)C)nn1/N=C/C(F)(F)F
InChIInChI=1S/C15H23F3N4O2/c1-13(2,3)11-7-10(8-19-12(23)24-14(4,5)6)22(21-11)20-9-15(16,17)18/h7,9H,8H2,1-6H3,(H,19,23)/b20-9+
InChIKeyJNIXHQFVEXSZKQ-AWQFTUOYSA-N
XLogP3.60
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[[3-tert-butyl-1-[(E)-2,2,2-trifluoroethylideneamino]pyrazol-5-yl]methyl]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 N-[[3-tert-butyl-1-[(E)-2,2,2-trifluoroethylideneamino]pyrazol-5-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-tert-butyl-1-[(E)-2,2,2-trifluoroethylideneamino]pyrazol-5-yl]methyl]carbamate (CID 59637318) is tert-butyl N-[[3-tert-butyl-1-[(E)-2,2,2-trifluoroethylideneamino]pyrazol-5-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-tert-butyl-1-[(E)-2,2,2-trifluoroethylideneamino]pyrazol-5-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-tert-butyl-1-[(E)-2,2,2-trifluoroethylideneamino]pyrazol-5-yl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cc(C(C)(C)C)nn1/N=C/C(F)(F)F.
What is the InChIKey of tert-butyl N-[[3-tert-butyl-1-[(E)-2,2,2-trifluoroethylideneamino]pyrazol-5-yl]methyl]carbamate?
The InChIKey is JNIXHQFVEXSZKQ-AWQFTUOYSA-N. The full InChI is InChI=1S/C15H23F3N4O2/c1-13(2,3)11-7-10(8-19-12(23)24-14(4,5)6)22(21-11)20-9-15(16,17)18/h7,9H,8H2,1-6H3,(H,19,23)/b20-9+.
What are the key properties of tert-butyl N-[[3-tert-butyl-1-[(E)-2,2,2-trifluoroethylideneamino]pyrazol-5-yl]methyl]carbamate?
tert-butyl N-[[3-tert-butyl-1-[(E)-2,2,2-trifluoroethylideneamino]pyrazol-5-yl]methyl]carbamate has a molecular weight of 348.37 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-tert-butyl-1-[(E)-2,2,2-trifluoroethylideneamino]pyrazol-5-yl]methyl]carbamate is sourced from PubChem (CID 59637318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).