tert-butyl N-[1-(2-amino-1,1-difluoro-2-oxoethyl)-3-methylpyrazol-4-yl]carbamate

C11H16F2N4O3 — CID 135374501

IUPACtert-butyl N-[1-(2-amino-1,1-difluoro-2-oxoethyl)-3-methylpyrazol-4-yl]carbamate
SMILESCc1nn(C(F)(F)C(N)=O)cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C11H16F2N4O3/c1-6-7(15-9(19)20-10(2,3)4)5-17(16-6)11(12,13)8(14)18/h5H,1-4H3,(H2,14,18)(H,15,19)
InChIKeyZGTZUOQAQUUFLV-UHFFFAOYSA-N
MW290.27 g/mol
LogP1.57
Rot. Bonds3

About tert-butyl N-[1-(2-amino-1,1-difluoro-2-oxoethyl)-3-methylpyrazol-4-yl]carbamate

tert-butyl N-[1-(2-amino-1,1-difluoro-2-oxoethyl)-3-methylpyrazol-4-yl]carbamate (PubChem CID 135374501) has the molecular formula C11H16F2N4O3 and a molecular weight of 290.27 g/mol. Its IUPAC name is tert-butyl N-[1-(2-amino-1,1-difluoro-2-oxoethyl)-3-methylpyrazol-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(2-amino-1,1-difluoro-2-oxoethyl)-3-methylpyrazol-4-yl]carbamate
PubChem CID135374501
Molecular FormulaC11H16F2N4O3
Molecular Weight290.27 g/mol
Exact Mass290.12
IUPAC Nametert-butyl N-[1-(2-amino-1,1-difluoro-2-oxoethyl)-3-methylpyrazol-4-yl]carbamate
SMILESCc1nn(C(F)(F)C(N)=O)cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C11H16F2N4O3/c1-6-7(15-9(19)20-10(2,3)4)5-17(16-6)11(12,13)8(14)18/h5H,1-4H3,(H2,14,18)(H,15,19)
InChIKeyZGTZUOQAQUUFLV-UHFFFAOYSA-N
XLogP1.57
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(2-amino-1,1-difluoro-2-oxoethyl)-3-methylpyrazol-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(2-amino-1,1-difluoro-2-oxoethyl)-3-methylpyrazol-4-yl]carbamate (CID 135374501) is tert-butyl N-[1-(2-amino-1,1-difluoro-2-oxoethyl)-3-methylpyrazol-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(2-amino-1,1-difluoro-2-oxoethyl)-3-methylpyrazol-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(2-amino-1,1-difluoro-2-oxoethyl)-3-methylpyrazol-4-yl]carbamate is Cc1nn(C(F)(F)C(N)=O)cc1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-(2-amino-1,1-difluoro-2-oxoethyl)-3-methylpyrazol-4-yl]carbamate?
The InChIKey is ZGTZUOQAQUUFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2N4O3/c1-6-7(15-9(19)20-10(2,3)4)5-17(16-6)11(12,13)8(14)18/h5H,1-4H3,(H2,14,18)(H,15,19).
What are the key properties of tert-butyl N-[1-(2-amino-1,1-difluoro-2-oxoethyl)-3-methylpyrazol-4-yl]carbamate?
tert-butyl N-[1-(2-amino-1,1-difluoro-2-oxoethyl)-3-methylpyrazol-4-yl]carbamate has a molecular weight of 290.27 g/mol, XLogP of 1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(2-amino-1,1-difluoro-2-oxoethyl)-3-methylpyrazol-4-yl]carbamate is sourced from PubChem (CID 135374501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).