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

C9H13F2N3O2 — CID 121439709

IUPACtert-butyl N-[2-(difluoromethyl)pyrazol-3-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccnn1C(F)F
InChIInChI=1S/C9H13F2N3O2/c1-9(2,3)16-8(15)13-6-4-5-12-14(6)7(10)11/h4-5,7H,1-3H3,(H,13,15)
InChIKeySOPKJYUYVQCYPZ-UHFFFAOYSA-N
MW233.22 g/mol
LogP2.63
Rot. Bonds2

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

tert-butyl N-[2-(difluoromethyl)pyrazol-3-yl]carbamate (PubChem CID 121439709) has the molecular formula C9H13F2N3O2 and a molecular weight of 233.22 g/mol. Its IUPAC name is tert-butyl N-[2-(difluoromethyl)pyrazol-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(difluoromethyl)pyrazol-3-yl]carbamate
PubChem CID121439709
Molecular FormulaC9H13F2N3O2
Molecular Weight233.22 g/mol
Exact Mass233.10
IUPAC Nametert-butyl N-[2-(difluoromethyl)pyrazol-3-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccnn1C(F)F
InChIInChI=1S/C9H13F2N3O2/c1-9(2,3)16-8(15)13-6-4-5-12-14(6)7(10)11/h4-5,7H,1-3H3,(H,13,15)
InChIKeySOPKJYUYVQCYPZ-UHFFFAOYSA-N
XLogP2.63
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 52.63
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-(difluoromethyl)pyrazol-3-yl]carbamate?
The IUPAC name of tert-butyl N-[2-(difluoromethyl)pyrazol-3-yl]carbamate (CID 121439709) is tert-butyl N-[2-(difluoromethyl)pyrazol-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(difluoromethyl)pyrazol-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-(difluoromethyl)pyrazol-3-yl]carbamate is CC(C)(C)OC(=O)Nc1ccnn1C(F)F.
What is the InChIKey of tert-butyl N-[2-(difluoromethyl)pyrazol-3-yl]carbamate?
The InChIKey is SOPKJYUYVQCYPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2N3O2/c1-9(2,3)16-8(15)13-6-4-5-12-14(6)7(10)11/h4-5,7H,1-3H3,(H,13,15).
What are the key properties of tert-butyl N-[2-(difluoromethyl)pyrazol-3-yl]carbamate?
tert-butyl N-[2-(difluoromethyl)pyrazol-3-yl]carbamate has a molecular weight of 233.22 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(difluoromethyl)pyrazol-3-yl]carbamate is sourced from PubChem (CID 121439709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).