4-(6-bromo-1,3-benzodioxol-5-yl)-1-propylpyrazole

C13H13BrN2O2 — CID 172909417

IUPAC4-(6-bromo-1,3-benzodioxol-5-yl)-1-propylpyrazole
SMILESCCCn1cc(-c2cc3c(cc2Br)OCO3)cn1
InChIInChI=1S/C13H13BrN2O2/c1-2-3-16-7-9(6-15-16)10-4-12-13(5-11(10)14)18-8-17-12/h4-7H,2-3,8H2,1H3
InChIKeyAQIVCAWYANWZBX-UHFFFAOYSA-N
MW309.16 g/mol
LogP3.45
Rot. Bonds3

About 4-(6-bromo-1,3-benzodioxol-5-yl)-1-propylpyrazole

4-(6-bromo-1,3-benzodioxol-5-yl)-1-propylpyrazole (PubChem CID 172909417) has the molecular formula C13H13BrN2O2 and a molecular weight of 309.16 g/mol. Its IUPAC name is 4-(6-bromo-1,3-benzodioxol-5-yl)-1-propylpyrazole.

Molecular Properties

Compound Name4-(6-bromo-1,3-benzodioxol-5-yl)-1-propylpyrazole
PubChem CID172909417
Molecular FormulaC13H13BrN2O2
Molecular Weight309.16 g/mol
Exact Mass308.02
IUPAC Name4-(6-bromo-1,3-benzodioxol-5-yl)-1-propylpyrazole
SMILESCCCn1cc(-c2cc3c(cc2Br)OCO3)cn1
InChIInChI=1S/C13H13BrN2O2/c1-2-3-16-7-9(6-15-16)10-4-12-13(5-11(10)14)18-8-17-12/h4-7H,2-3,8H2,1H3
InChIKeyAQIVCAWYANWZBX-UHFFFAOYSA-N
XLogP3.45
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(6-bromo-1,3-benzodioxol-5-yl)-1-propylpyrazole?
The IUPAC name of 4-(6-bromo-1,3-benzodioxol-5-yl)-1-propylpyrazole (CID 172909417) is 4-(6-bromo-1,3-benzodioxol-5-yl)-1-propylpyrazole.
What is the SMILES notation for 4-(6-bromo-1,3-benzodioxol-5-yl)-1-propylpyrazole?
The canonical SMILES for 4-(6-bromo-1,3-benzodioxol-5-yl)-1-propylpyrazole is CCCn1cc(-c2cc3c(cc2Br)OCO3)cn1.
What is the InChIKey of 4-(6-bromo-1,3-benzodioxol-5-yl)-1-propylpyrazole?
The InChIKey is AQIVCAWYANWZBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2/c1-2-3-16-7-9(6-15-16)10-4-12-13(5-11(10)14)18-8-17-12/h4-7H,2-3,8H2,1H3.
What are the key properties of 4-(6-bromo-1,3-benzodioxol-5-yl)-1-propylpyrazole?
4-(6-bromo-1,3-benzodioxol-5-yl)-1-propylpyrazole has a molecular weight of 309.16 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-bromo-1,3-benzodioxol-5-yl)-1-propylpyrazole is sourced from PubChem (CID 172909417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).