benzyl N-(4-bromo-1-methylpyrazol-5-yl)-N-methylcarbamate

C13H14BrN3O2 — CID 144534021

IUPACbenzyl N-(4-bromo-1-methylpyrazol-5-yl)-N-methylcarbamate
SMILESCN(C(=O)OCc1ccccc1)c1c(Br)cnn1C
InChIInChI=1S/C13H14BrN3O2/c1-16(12-11(14)8-15-17(12)2)13(18)19-9-10-6-4-3-5-7-10/h3-8H,9H2,1-2H3
InChIKeyFCWLVFWICVPERR-UHFFFAOYSA-N
MW324.18 g/mol
LogP2.96
Rot. Bonds3

About benzyl N-(4-bromo-1-methylpyrazol-5-yl)-N-methylcarbamate

benzyl N-(4-bromo-1-methylpyrazol-5-yl)-N-methylcarbamate (PubChem CID 144534021) has the molecular formula C13H14BrN3O2 and a molecular weight of 324.18 g/mol. Its IUPAC name is benzyl N-(4-bromo-1-methylpyrazol-5-yl)-N-methylcarbamate.

Molecular Properties

Compound Namebenzyl N-(4-bromo-1-methylpyrazol-5-yl)-N-methylcarbamate
PubChem CID144534021
Molecular FormulaC13H14BrN3O2
Molecular Weight324.18 g/mol
Exact Mass323.03
IUPAC Namebenzyl N-(4-bromo-1-methylpyrazol-5-yl)-N-methylcarbamate
SMILESCN(C(=O)OCc1ccccc1)c1c(Br)cnn1C
InChIInChI=1S/C13H14BrN3O2/c1-16(12-11(14)8-15-17(12)2)13(18)19-9-10-6-4-3-5-7-10/h3-8H,9H2,1-2H3
InChIKeyFCWLVFWICVPERR-UHFFFAOYSA-N
XLogP2.96
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.18
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl N-(4-bromo-1-methylpyrazol-5-yl)-N-methylcarbamate?
The IUPAC name of benzyl N-(4-bromo-1-methylpyrazol-5-yl)-N-methylcarbamate (CID 144534021) is benzyl N-(4-bromo-1-methylpyrazol-5-yl)-N-methylcarbamate.
What is the SMILES notation for benzyl N-(4-bromo-1-methylpyrazol-5-yl)-N-methylcarbamate?
The canonical SMILES for benzyl N-(4-bromo-1-methylpyrazol-5-yl)-N-methylcarbamate is CN(C(=O)OCc1ccccc1)c1c(Br)cnn1C.
What is the InChIKey of benzyl N-(4-bromo-1-methylpyrazol-5-yl)-N-methylcarbamate?
The InChIKey is FCWLVFWICVPERR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O2/c1-16(12-11(14)8-15-17(12)2)13(18)19-9-10-6-4-3-5-7-10/h3-8H,9H2,1-2H3.
What are the key properties of benzyl N-(4-bromo-1-methylpyrazol-5-yl)-N-methylcarbamate?
benzyl N-(4-bromo-1-methylpyrazol-5-yl)-N-methylcarbamate has a molecular weight of 324.18 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(4-bromo-1-methylpyrazol-5-yl)-N-methylcarbamate is sourced from PubChem (CID 144534021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).