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

C11H18BrN3O2 — CID 129281684

IUPACtert-butyl N-[3-(4-bromopyrazol-1-yl)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCn1cc(Br)cn1
InChIInChI=1S/C11H18BrN3O2/c1-11(2,3)17-10(16)13-5-4-6-15-8-9(12)7-14-15/h7-8H,4-6H2,1-3H3,(H,13,16)
InChIKeyQYISOPOXUWTEOS-UHFFFAOYSA-N
MW304.19 g/mol
LogP2.56
Rot. Bonds4

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

tert-butyl N-[3-(4-bromopyrazol-1-yl)propyl]carbamate (PubChem CID 129281684) has the molecular formula C11H18BrN3O2 and a molecular weight of 304.19 g/mol. Its IUPAC name is tert-butyl N-[3-(4-bromopyrazol-1-yl)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(4-bromopyrazol-1-yl)propyl]carbamate
PubChem CID129281684
Molecular FormulaC11H18BrN3O2
Molecular Weight304.19 g/mol
Exact Mass303.06
IUPAC Nametert-butyl N-[3-(4-bromopyrazol-1-yl)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCn1cc(Br)cn1
InChIInChI=1S/C11H18BrN3O2/c1-11(2,3)17-10(16)13-5-4-6-15-8-9(12)7-14-15/h7-8H,4-6H2,1-3H3,(H,13,16)
InChIKeyQYISOPOXUWTEOS-UHFFFAOYSA-N
XLogP2.56
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.19
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(4-bromopyrazol-1-yl)propyl]carbamate?
The IUPAC name of tert-butyl N-[3-(4-bromopyrazol-1-yl)propyl]carbamate (CID 129281684) is tert-butyl N-[3-(4-bromopyrazol-1-yl)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(4-bromopyrazol-1-yl)propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(4-bromopyrazol-1-yl)propyl]carbamate is CC(C)(C)OC(=O)NCCCn1cc(Br)cn1.
What is the InChIKey of tert-butyl N-[3-(4-bromopyrazol-1-yl)propyl]carbamate?
The InChIKey is QYISOPOXUWTEOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrN3O2/c1-11(2,3)17-10(16)13-5-4-6-15-8-9(12)7-14-15/h7-8H,4-6H2,1-3H3,(H,13,16).
What are the key properties of tert-butyl N-[3-(4-bromopyrazol-1-yl)propyl]carbamate?
tert-butyl N-[3-(4-bromopyrazol-1-yl)propyl]carbamate has a molecular weight of 304.19 g/mol, XLogP of 2.56, 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)propyl]carbamate is sourced from PubChem (CID 129281684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).