3-(5-bromo-2-methoxyphenyl)-1-prop-2-enylpyrazole

C13H13BrN2O — CID 155568079

IUPAC3-(5-bromo-2-methoxyphenyl)-1-prop-2-enylpyrazole
SMILESC=CCn1ccc(-c2cc(Br)ccc2OC)n1
InChIInChI=1S/C13H13BrN2O/c1-3-7-16-8-6-12(15-16)11-9-10(14)4-5-13(11)17-2/h3-6,8-9H,1,7H2,2H3
InChIKeySBNAJJBPHLCBMQ-UHFFFAOYSA-N
MW293.16 g/mol
LogP3.51
Rot. Bonds4

About 3-(5-bromo-2-methoxyphenyl)-1-prop-2-enylpyrazole

3-(5-bromo-2-methoxyphenyl)-1-prop-2-enylpyrazole (PubChem CID 155568079) has the molecular formula C13H13BrN2O and a molecular weight of 293.16 g/mol. Its IUPAC name is 3-(5-bromo-2-methoxyphenyl)-1-prop-2-enylpyrazole.

Molecular Properties

Compound Name3-(5-bromo-2-methoxyphenyl)-1-prop-2-enylpyrazole
PubChem CID155568079
Molecular FormulaC13H13BrN2O
Molecular Weight293.16 g/mol
Exact Mass292.02
IUPAC Name3-(5-bromo-2-methoxyphenyl)-1-prop-2-enylpyrazole
SMILESC=CCn1ccc(-c2cc(Br)ccc2OC)n1
InChIInChI=1S/C13H13BrN2O/c1-3-7-16-8-6-12(15-16)11-9-10(14)4-5-13(11)17-2/h3-6,8-9H,1,7H2,2H3
InChIKeySBNAJJBPHLCBMQ-UHFFFAOYSA-N
XLogP3.51
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.16
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-methoxyphenyl)-1-prop-2-enylpyrazole?
The IUPAC name of 3-(5-bromo-2-methoxyphenyl)-1-prop-2-enylpyrazole (CID 155568079) is 3-(5-bromo-2-methoxyphenyl)-1-prop-2-enylpyrazole.
What is the SMILES notation for 3-(5-bromo-2-methoxyphenyl)-1-prop-2-enylpyrazole?
The canonical SMILES for 3-(5-bromo-2-methoxyphenyl)-1-prop-2-enylpyrazole is C=CCn1ccc(-c2cc(Br)ccc2OC)n1.
What is the InChIKey of 3-(5-bromo-2-methoxyphenyl)-1-prop-2-enylpyrazole?
The InChIKey is SBNAJJBPHLCBMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O/c1-3-7-16-8-6-12(15-16)11-9-10(14)4-5-13(11)17-2/h3-6,8-9H,1,7H2,2H3.
What are the key properties of 3-(5-bromo-2-methoxyphenyl)-1-prop-2-enylpyrazole?
3-(5-bromo-2-methoxyphenyl)-1-prop-2-enylpyrazole has a molecular weight of 293.16 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-methoxyphenyl)-1-prop-2-enylpyrazole is sourced from PubChem (CID 155568079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).