3-(4-bromopyrazol-1-yl)propyl N-methylcarbamate

C8H12BrN3O2 — CID 135186925

IUPAC3-(4-bromopyrazol-1-yl)propyl N-methylcarbamate
SMILESCNC(=O)OCCCn1cc(Br)cn1
InChIInChI=1S/C8H12BrN3O2/c1-10-8(13)14-4-2-3-12-6-7(9)5-11-12/h5-6H,2-4H2,1H3,(H,10,13)
InChIKeyBRXVIQICGZSJPA-UHFFFAOYSA-N
MW262.11 g/mol
LogP1.39
Rot. Bonds4

About 3-(4-bromopyrazol-1-yl)propyl N-methylcarbamate

3-(4-bromopyrazol-1-yl)propyl N-methylcarbamate (PubChem CID 135186925) has the molecular formula C8H12BrN3O2 and a molecular weight of 262.11 g/mol. Its IUPAC name is 3-(4-bromopyrazol-1-yl)propyl N-methylcarbamate.

Molecular Properties

Compound Name3-(4-bromopyrazol-1-yl)propyl N-methylcarbamate
PubChem CID135186925
Molecular FormulaC8H12BrN3O2
Molecular Weight262.11 g/mol
Exact Mass261.01
IUPAC Name3-(4-bromopyrazol-1-yl)propyl N-methylcarbamate
SMILESCNC(=O)OCCCn1cc(Br)cn1
InChIInChI=1S/C8H12BrN3O2/c1-10-8(13)14-4-2-3-12-6-7(9)5-11-12/h5-6H,2-4H2,1H3,(H,10,13)
InChIKeyBRXVIQICGZSJPA-UHFFFAOYSA-N
XLogP1.39
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.11
LogP ≤ 51.39
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 3-(4-bromopyrazol-1-yl)propyl N-methylcarbamate?
The IUPAC name of 3-(4-bromopyrazol-1-yl)propyl N-methylcarbamate (CID 135186925) is 3-(4-bromopyrazol-1-yl)propyl N-methylcarbamate.
What is the SMILES notation for 3-(4-bromopyrazol-1-yl)propyl N-methylcarbamate?
The canonical SMILES for 3-(4-bromopyrazol-1-yl)propyl N-methylcarbamate is CNC(=O)OCCCn1cc(Br)cn1.
What is the InChIKey of 3-(4-bromopyrazol-1-yl)propyl N-methylcarbamate?
The InChIKey is BRXVIQICGZSJPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrN3O2/c1-10-8(13)14-4-2-3-12-6-7(9)5-11-12/h5-6H,2-4H2,1H3,(H,10,13).
What are the key properties of 3-(4-bromopyrazol-1-yl)propyl N-methylcarbamate?
3-(4-bromopyrazol-1-yl)propyl N-methylcarbamate has a molecular weight of 262.11 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromopyrazol-1-yl)propyl N-methylcarbamate is sourced from PubChem (CID 135186925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).