tert-butyl N-[2-[1-(difluoromethyl)pyrazol-3-yl]propan-2-yl]-N-methylcarbamate

C13H21F2N3O2 — CID 166164034

IUPACtert-butyl N-[2-[1-(difluoromethyl)pyrazol-3-yl]propan-2-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C(C)(C)c1ccn(C(F)F)n1
InChIInChI=1S/C13H21F2N3O2/c1-12(2,3)20-11(19)17(6)13(4,5)9-7-8-18(16-9)10(14)15/h7-8,10H,1-6H3
InChIKeyXXHYIUXONYMGJK-UHFFFAOYSA-N
MW289.33 g/mol
LogP3.38
Rot. Bonds3

About tert-butyl N-[2-[1-(difluoromethyl)pyrazol-3-yl]propan-2-yl]-N-methylcarbamate

tert-butyl N-[2-[1-(difluoromethyl)pyrazol-3-yl]propan-2-yl]-N-methylcarbamate (PubChem CID 166164034) has the molecular formula C13H21F2N3O2 and a molecular weight of 289.33 g/mol. Its IUPAC name is tert-butyl N-[2-[1-(difluoromethyl)pyrazol-3-yl]propan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[1-(difluoromethyl)pyrazol-3-yl]propan-2-yl]-N-methylcarbamate
PubChem CID166164034
Molecular FormulaC13H21F2N3O2
Molecular Weight289.33 g/mol
Exact Mass289.16
IUPAC Nametert-butyl N-[2-[1-(difluoromethyl)pyrazol-3-yl]propan-2-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C(C)(C)c1ccn(C(F)F)n1
InChIInChI=1S/C13H21F2N3O2/c1-12(2,3)20-11(19)17(6)13(4,5)9-7-8-18(16-9)10(14)15/h7-8,10H,1-6H3
InChIKeyXXHYIUXONYMGJK-UHFFFAOYSA-N
XLogP3.38
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[1-(difluoromethyl)pyrazol-3-yl]propan-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[1-(difluoromethyl)pyrazol-3-yl]propan-2-yl]-N-methylcarbamate (CID 166164034) is tert-butyl N-[2-[1-(difluoromethyl)pyrazol-3-yl]propan-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[1-(difluoromethyl)pyrazol-3-yl]propan-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[1-(difluoromethyl)pyrazol-3-yl]propan-2-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)C(C)(C)c1ccn(C(F)F)n1.
What is the InChIKey of tert-butyl N-[2-[1-(difluoromethyl)pyrazol-3-yl]propan-2-yl]-N-methylcarbamate?
The InChIKey is XXHYIUXONYMGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F2N3O2/c1-12(2,3)20-11(19)17(6)13(4,5)9-7-8-18(16-9)10(14)15/h7-8,10H,1-6H3.
What are the key properties of tert-butyl N-[2-[1-(difluoromethyl)pyrazol-3-yl]propan-2-yl]-N-methylcarbamate?
tert-butyl N-[2-[1-(difluoromethyl)pyrazol-3-yl]propan-2-yl]-N-methylcarbamate has a molecular weight of 289.33 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[1-(difluoromethyl)pyrazol-3-yl]propan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 166164034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).