4-bromo-3-ethoxy-1-propylpyrazole

C8H13BrN2O — CID 164885822

IUPAC4-bromo-3-ethoxy-1-propylpyrazole
SMILESCCCn1cc(Br)c(OCC)n1
InChIInChI=1S/C8H13BrN2O/c1-3-5-11-6-7(9)8(10-11)12-4-2/h6H,3-5H2,1-2H3
InChIKeyOIBPWWBBPZSVIG-UHFFFAOYSA-N
MW233.11 g/mol
LogP2.45
Rot. Bonds4

About 4-bromo-3-ethoxy-1-propylpyrazole

4-bromo-3-ethoxy-1-propylpyrazole (PubChem CID 164885822) has the molecular formula C8H13BrN2O and a molecular weight of 233.11 g/mol. Its IUPAC name is 4-bromo-3-ethoxy-1-propylpyrazole.

Molecular Properties

Compound Name4-bromo-3-ethoxy-1-propylpyrazole
PubChem CID164885822
Molecular FormulaC8H13BrN2O
Molecular Weight233.11 g/mol
Exact Mass232.02
IUPAC Name4-bromo-3-ethoxy-1-propylpyrazole
SMILESCCCn1cc(Br)c(OCC)n1
InChIInChI=1S/C8H13BrN2O/c1-3-5-11-6-7(9)8(10-11)12-4-2/h6H,3-5H2,1-2H3
InChIKeyOIBPWWBBPZSVIG-UHFFFAOYSA-N
XLogP2.45
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.11
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-ethoxy-1-propylpyrazole?
The IUPAC name of 4-bromo-3-ethoxy-1-propylpyrazole (CID 164885822) is 4-bromo-3-ethoxy-1-propylpyrazole.
What is the SMILES notation for 4-bromo-3-ethoxy-1-propylpyrazole?
The canonical SMILES for 4-bromo-3-ethoxy-1-propylpyrazole is CCCn1cc(Br)c(OCC)n1.
What is the InChIKey of 4-bromo-3-ethoxy-1-propylpyrazole?
The InChIKey is OIBPWWBBPZSVIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrN2O/c1-3-5-11-6-7(9)8(10-11)12-4-2/h6H,3-5H2,1-2H3.
What are the key properties of 4-bromo-3-ethoxy-1-propylpyrazole?
4-bromo-3-ethoxy-1-propylpyrazole has a molecular weight of 233.11 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-ethoxy-1-propylpyrazole is sourced from PubChem (CID 164885822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).