ethyl N-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]carbamate

C13H14BrN3O2 — CID 10193339

IUPACethyl N-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]carbamate
SMILESCCOC(=O)Nc1cccc(-c2c(Br)cnn2C)c1
InChIInChI=1S/C13H14BrN3O2/c1-3-19-13(18)16-10-6-4-5-9(7-10)12-11(14)8-15-17(12)2/h4-8H,3H2,1-2H3,(H,16,18)
InChIKeyQDUZPWONMDWWOI-UHFFFAOYSA-N
MW324.18 g/mol
LogP3.42
Rot. Bonds3

About ethyl N-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]carbamate

ethyl N-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]carbamate (PubChem CID 10193339) has the molecular formula C13H14BrN3O2 and a molecular weight of 324.18 g/mol. Its IUPAC name is ethyl N-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]carbamate
PubChem CID10193339
Molecular FormulaC13H14BrN3O2
Molecular Weight324.18 g/mol
Exact Mass323.03
IUPAC Nameethyl N-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]carbamate
SMILESCCOC(=O)Nc1cccc(-c2c(Br)cnn2C)c1
InChIInChI=1S/C13H14BrN3O2/c1-3-19-13(18)16-10-6-4-5-9(7-10)12-11(14)8-15-17(12)2/h4-8H,3H2,1-2H3,(H,16,18)
InChIKeyQDUZPWONMDWWOI-UHFFFAOYSA-N
XLogP3.42
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.18
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]carbamate?
The IUPAC name of ethyl N-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]carbamate (CID 10193339) is ethyl N-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]carbamate.
What is the SMILES notation for ethyl N-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]carbamate?
The canonical SMILES for ethyl N-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]carbamate is CCOC(=O)Nc1cccc(-c2c(Br)cnn2C)c1.
What is the InChIKey of ethyl N-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]carbamate?
The InChIKey is QDUZPWONMDWWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O2/c1-3-19-13(18)16-10-6-4-5-9(7-10)12-11(14)8-15-17(12)2/h4-8H,3H2,1-2H3,(H,16,18).
What are the key properties of ethyl N-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]carbamate?
ethyl N-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]carbamate has a molecular weight of 324.18 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]carbamate is sourced from PubChem (CID 10193339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).