tert-butyl N-[2-(2,2-difluoroethyl)pyrazol-3-yl]carbamate

C10H15F2N3O2 — CID 163333219

IUPACtert-butyl N-[2-(2,2-difluoroethyl)pyrazol-3-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccnn1CC(F)F
InChIInChI=1S/C10H15F2N3O2/c1-10(2,3)17-9(16)14-8-4-5-13-15(8)6-7(11)12/h4-5,7H,6H2,1-3H3,(H,14,16)
InChIKeyZVRUUZYQKYBDIF-UHFFFAOYSA-N
MW247.25 g/mol
LogP2.50
Rot. Bonds3

About tert-butyl N-[2-(2,2-difluoroethyl)pyrazol-3-yl]carbamate

tert-butyl N-[2-(2,2-difluoroethyl)pyrazol-3-yl]carbamate (PubChem CID 163333219) has the molecular formula C10H15F2N3O2 and a molecular weight of 247.25 g/mol. Its IUPAC name is tert-butyl N-[2-(2,2-difluoroethyl)pyrazol-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(2,2-difluoroethyl)pyrazol-3-yl]carbamate
PubChem CID163333219
Molecular FormulaC10H15F2N3O2
Molecular Weight247.25 g/mol
Exact Mass247.11
IUPAC Nametert-butyl N-[2-(2,2-difluoroethyl)pyrazol-3-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccnn1CC(F)F
InChIInChI=1S/C10H15F2N3O2/c1-10(2,3)17-9(16)14-8-4-5-13-15(8)6-7(11)12/h4-5,7H,6H2,1-3H3,(H,14,16)
InChIKeyZVRUUZYQKYBDIF-UHFFFAOYSA-N
XLogP2.50
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(2,2-difluoroethyl)pyrazol-3-yl]carbamate?
The IUPAC name of tert-butyl N-[2-(2,2-difluoroethyl)pyrazol-3-yl]carbamate (CID 163333219) is tert-butyl N-[2-(2,2-difluoroethyl)pyrazol-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(2,2-difluoroethyl)pyrazol-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-(2,2-difluoroethyl)pyrazol-3-yl]carbamate is CC(C)(C)OC(=O)Nc1ccnn1CC(F)F.
What is the InChIKey of tert-butyl N-[2-(2,2-difluoroethyl)pyrazol-3-yl]carbamate?
The InChIKey is ZVRUUZYQKYBDIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F2N3O2/c1-10(2,3)17-9(16)14-8-4-5-13-15(8)6-7(11)12/h4-5,7H,6H2,1-3H3,(H,14,16).
What are the key properties of tert-butyl N-[2-(2,2-difluoroethyl)pyrazol-3-yl]carbamate?
tert-butyl N-[2-(2,2-difluoroethyl)pyrazol-3-yl]carbamate has a molecular weight of 247.25 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(2,2-difluoroethyl)pyrazol-3-yl]carbamate is sourced from PubChem (CID 163333219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).