tert-butyl N-[3-(4-bromopyrazol-1-yl)-2-fluoropropyl]carbamate

C11H17BrFN3O2 — CID 129281683

IUPACtert-butyl N-[3-(4-bromopyrazol-1-yl)-2-fluoropropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(F)Cn1cc(Br)cn1
InChIInChI=1S/C11H17BrFN3O2/c1-11(2,3)18-10(17)14-5-9(13)7-16-6-8(12)4-15-16/h4,6,9H,5,7H2,1-3H3,(H,14,17)
InChIKeyCSFREVNAYZFDLE-UHFFFAOYSA-N
MW322.18 g/mol
LogP2.51
Rot. Bonds4

About tert-butyl N-[3-(4-bromopyrazol-1-yl)-2-fluoropropyl]carbamate

tert-butyl N-[3-(4-bromopyrazol-1-yl)-2-fluoropropyl]carbamate (PubChem CID 129281683) has the molecular formula C11H17BrFN3O2 and a molecular weight of 322.18 g/mol. Its IUPAC name is tert-butyl N-[3-(4-bromopyrazol-1-yl)-2-fluoropropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(4-bromopyrazol-1-yl)-2-fluoropropyl]carbamate
PubChem CID129281683
Molecular FormulaC11H17BrFN3O2
Molecular Weight322.18 g/mol
Exact Mass321.05
IUPAC Nametert-butyl N-[3-(4-bromopyrazol-1-yl)-2-fluoropropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(F)Cn1cc(Br)cn1
InChIInChI=1S/C11H17BrFN3O2/c1-11(2,3)18-10(17)14-5-9(13)7-16-6-8(12)4-15-16/h4,6,9H,5,7H2,1-3H3,(H,14,17)
InChIKeyCSFREVNAYZFDLE-UHFFFAOYSA-N
XLogP2.51
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.18
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(4-bromopyrazol-1-yl)-2-fluoropropyl]carbamate?
The IUPAC name of tert-butyl N-[3-(4-bromopyrazol-1-yl)-2-fluoropropyl]carbamate (CID 129281683) is tert-butyl N-[3-(4-bromopyrazol-1-yl)-2-fluoropropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(4-bromopyrazol-1-yl)-2-fluoropropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(4-bromopyrazol-1-yl)-2-fluoropropyl]carbamate is CC(C)(C)OC(=O)NCC(F)Cn1cc(Br)cn1.
What is the InChIKey of tert-butyl N-[3-(4-bromopyrazol-1-yl)-2-fluoropropyl]carbamate?
The InChIKey is CSFREVNAYZFDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrFN3O2/c1-11(2,3)18-10(17)14-5-9(13)7-16-6-8(12)4-15-16/h4,6,9H,5,7H2,1-3H3,(H,14,17).
What are the key properties of tert-butyl N-[3-(4-bromopyrazol-1-yl)-2-fluoropropyl]carbamate?
tert-butyl N-[3-(4-bromopyrazol-1-yl)-2-fluoropropyl]carbamate has a molecular weight of 322.18 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(4-bromopyrazol-1-yl)-2-fluoropropyl]carbamate is sourced from PubChem (CID 129281683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).