4-(2-bromophenoxy)-3-ethoxy-5-methyl-1H-pyrazole

C12H13BrN2O2 — CID 118430461

IUPAC4-(2-bromophenoxy)-3-ethoxy-5-methyl-1H-pyrazole
SMILESCCOc1n[nH]c(C)c1Oc1ccccc1Br
InChIInChI=1S/C12H13BrN2O2/c1-3-16-12-11(8(2)14-15-12)17-10-7-5-4-6-9(10)13/h4-7H,3H2,1-2H3,(H,14,15)
InChIKeyIXUBSZSMHACPCC-UHFFFAOYSA-N
MW297.15 g/mol
LogP3.67
Rot. Bonds4

About 4-(2-bromophenoxy)-3-ethoxy-5-methyl-1H-pyrazole

4-(2-bromophenoxy)-3-ethoxy-5-methyl-1H-pyrazole (PubChem CID 118430461) has the molecular formula C12H13BrN2O2 and a molecular weight of 297.15 g/mol. Its IUPAC name is 4-(2-bromophenoxy)-3-ethoxy-5-methyl-1H-pyrazole.

Molecular Properties

Compound Name4-(2-bromophenoxy)-3-ethoxy-5-methyl-1H-pyrazole
PubChem CID118430461
Molecular FormulaC12H13BrN2O2
Molecular Weight297.15 g/mol
Exact Mass296.02
IUPAC Name4-(2-bromophenoxy)-3-ethoxy-5-methyl-1H-pyrazole
SMILESCCOc1n[nH]c(C)c1Oc1ccccc1Br
InChIInChI=1S/C12H13BrN2O2/c1-3-16-12-11(8(2)14-15-12)17-10-7-5-4-6-9(10)13/h4-7H,3H2,1-2H3,(H,14,15)
InChIKeyIXUBSZSMHACPCC-UHFFFAOYSA-N
XLogP3.67
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.15
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-bromophenoxy)-3-ethoxy-5-methyl-1H-pyrazole?
The IUPAC name of 4-(2-bromophenoxy)-3-ethoxy-5-methyl-1H-pyrazole (CID 118430461) is 4-(2-bromophenoxy)-3-ethoxy-5-methyl-1H-pyrazole.
What is the SMILES notation for 4-(2-bromophenoxy)-3-ethoxy-5-methyl-1H-pyrazole?
The canonical SMILES for 4-(2-bromophenoxy)-3-ethoxy-5-methyl-1H-pyrazole is CCOc1n[nH]c(C)c1Oc1ccccc1Br.
What is the InChIKey of 4-(2-bromophenoxy)-3-ethoxy-5-methyl-1H-pyrazole?
The InChIKey is IXUBSZSMHACPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O2/c1-3-16-12-11(8(2)14-15-12)17-10-7-5-4-6-9(10)13/h4-7H,3H2,1-2H3,(H,14,15).
What are the key properties of 4-(2-bromophenoxy)-3-ethoxy-5-methyl-1H-pyrazole?
4-(2-bromophenoxy)-3-ethoxy-5-methyl-1H-pyrazole has a molecular weight of 297.15 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromophenoxy)-3-ethoxy-5-methyl-1H-pyrazole is sourced from PubChem (CID 118430461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).