tert-butyl N-(2,2-difluoroethyl)-N-(N-methyl-C-pyrazol-1-ylcarbonimidoyl)carbamate

C12H18F2N4O2 — CID 155352503

IUPACtert-butyl N-(2,2-difluoroethyl)-N-(N-methyl-C-pyrazol-1-ylcarbonimidoyl)carbamate
SMILESC/N=C(/N(CC(F)F)C(=O)OC(C)(C)C)n1cccn1
InChIInChI=1S/C12H18F2N4O2/c1-12(2,3)20-11(19)17(8-9(13)14)10(15-4)18-7-5-6-16-18/h5-7,9H,8H2,1-4H3/b15-10-
InChIKeyPJSQJKJOINDSLZ-GDNBJRDFSA-N
MW288.30 g/mol
LogP2.22
Rot. Bonds2

About tert-butyl N-(2,2-difluoroethyl)-N-(N-methyl-C-pyrazol-1-ylcarbonimidoyl)carbamate

tert-butyl N-(2,2-difluoroethyl)-N-(N-methyl-C-pyrazol-1-ylcarbonimidoyl)carbamate (PubChem CID 155352503) has the molecular formula C12H18F2N4O2 and a molecular weight of 288.30 g/mol. Its IUPAC name is tert-butyl N-(2,2-difluoroethyl)-N-(N-methyl-C-pyrazol-1-ylcarbonimidoyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2,2-difluoroethyl)-N-(N-methyl-C-pyrazol-1-ylcarbonimidoyl)carbamate
PubChem CID155352503
Molecular FormulaC12H18F2N4O2
Molecular Weight288.30 g/mol
Exact Mass288.14
IUPAC Nametert-butyl N-(2,2-difluoroethyl)-N-(N-methyl-C-pyrazol-1-ylcarbonimidoyl)carbamate
SMILESC/N=C(/N(CC(F)F)C(=O)OC(C)(C)C)n1cccn1
InChIInChI=1S/C12H18F2N4O2/c1-12(2,3)20-11(19)17(8-9(13)14)10(15-4)18-7-5-6-16-18/h5-7,9H,8H2,1-4H3/b15-10-
InChIKeyPJSQJKJOINDSLZ-GDNBJRDFSA-N
XLogP2.22
TPSA59.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 52.22
H-Bond Donors ≤ 50
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-(2,2-difluoroethyl)-N-(N-methyl-C-pyrazol-1-ylcarbonimidoyl)carbamate?
The IUPAC name of tert-butyl N-(2,2-difluoroethyl)-N-(N-methyl-C-pyrazol-1-ylcarbonimidoyl)carbamate (CID 155352503) is tert-butyl N-(2,2-difluoroethyl)-N-(N-methyl-C-pyrazol-1-ylcarbonimidoyl)carbamate.
What is the SMILES notation for tert-butyl N-(2,2-difluoroethyl)-N-(N-methyl-C-pyrazol-1-ylcarbonimidoyl)carbamate?
The canonical SMILES for tert-butyl N-(2,2-difluoroethyl)-N-(N-methyl-C-pyrazol-1-ylcarbonimidoyl)carbamate is C/N=C(/N(CC(F)F)C(=O)OC(C)(C)C)n1cccn1.
What is the InChIKey of tert-butyl N-(2,2-difluoroethyl)-N-(N-methyl-C-pyrazol-1-ylcarbonimidoyl)carbamate?
The InChIKey is PJSQJKJOINDSLZ-GDNBJRDFSA-N. The full InChI is InChI=1S/C12H18F2N4O2/c1-12(2,3)20-11(19)17(8-9(13)14)10(15-4)18-7-5-6-16-18/h5-7,9H,8H2,1-4H3/b15-10-.
What are the key properties of tert-butyl N-(2,2-difluoroethyl)-N-(N-methyl-C-pyrazol-1-ylcarbonimidoyl)carbamate?
tert-butyl N-(2,2-difluoroethyl)-N-(N-methyl-C-pyrazol-1-ylcarbonimidoyl)carbamate has a molecular weight of 288.30 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2,2-difluoroethyl)-N-(N-methyl-C-pyrazol-1-ylcarbonimidoyl)carbamate is sourced from PubChem (CID 155352503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).