tert-butyl N-[4-bromo-1-(difluoromethyl)pyrazol-5-yl]carbamate

C9H12BrF2N3O2 — CID 155982343

IUPACtert-butyl N-[4-bromo-1-(difluoromethyl)pyrazol-5-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1c(Br)cnn1C(F)F
InChIInChI=1S/C9H12BrF2N3O2/c1-9(2,3)17-8(16)14-6-5(10)4-13-15(6)7(11)12/h4,7H,1-3H3,(H,14,16)
InChIKeyMRXLFKFXUZTKPI-UHFFFAOYSA-N
MW312.11 g/mol
LogP3.39
Rot. Bonds2

About tert-butyl N-[4-bromo-1-(difluoromethyl)pyrazol-5-yl]carbamate

tert-butyl N-[4-bromo-1-(difluoromethyl)pyrazol-5-yl]carbamate (PubChem CID 155982343) has the molecular formula C9H12BrF2N3O2 and a molecular weight of 312.11 g/mol. Its IUPAC name is tert-butyl N-[4-bromo-1-(difluoromethyl)pyrazol-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-bromo-1-(difluoromethyl)pyrazol-5-yl]carbamate
PubChem CID155982343
Molecular FormulaC9H12BrF2N3O2
Molecular Weight312.11 g/mol
Exact Mass311.01
IUPAC Nametert-butyl N-[4-bromo-1-(difluoromethyl)pyrazol-5-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1c(Br)cnn1C(F)F
InChIInChI=1S/C9H12BrF2N3O2/c1-9(2,3)17-8(16)14-6-5(10)4-13-15(6)7(11)12/h4,7H,1-3H3,(H,14,16)
InChIKeyMRXLFKFXUZTKPI-UHFFFAOYSA-N
XLogP3.39
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.11
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-bromo-1-(difluoromethyl)pyrazol-5-yl]carbamate?
The IUPAC name of tert-butyl N-[4-bromo-1-(difluoromethyl)pyrazol-5-yl]carbamate (CID 155982343) is tert-butyl N-[4-bromo-1-(difluoromethyl)pyrazol-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-bromo-1-(difluoromethyl)pyrazol-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-bromo-1-(difluoromethyl)pyrazol-5-yl]carbamate is CC(C)(C)OC(=O)Nc1c(Br)cnn1C(F)F.
What is the InChIKey of tert-butyl N-[4-bromo-1-(difluoromethyl)pyrazol-5-yl]carbamate?
The InChIKey is MRXLFKFXUZTKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrF2N3O2/c1-9(2,3)17-8(16)14-6-5(10)4-13-15(6)7(11)12/h4,7H,1-3H3,(H,14,16).
What are the key properties of tert-butyl N-[4-bromo-1-(difluoromethyl)pyrazol-5-yl]carbamate?
tert-butyl N-[4-bromo-1-(difluoromethyl)pyrazol-5-yl]carbamate has a molecular weight of 312.11 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-bromo-1-(difluoromethyl)pyrazol-5-yl]carbamate is sourced from PubChem (CID 155982343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).