3-bromo-1-[(3-methoxyphenyl)methyl]pyrazole

C11H11BrN2O — CID 130749051

IUPAC3-bromo-1-[(3-methoxyphenyl)methyl]pyrazole
SMILESCOc1cccc(Cn2ccc(Br)n2)c1
InChIInChI=1S/C11H11BrN2O/c1-15-10-4-2-3-9(7-10)8-14-6-5-11(12)13-14/h2-7H,8H2,1H3
InChIKeyCTOZWFFGJFODSG-UHFFFAOYSA-N
MW267.13 g/mol
LogP2.70
Rot. Bonds3

About 3-bromo-1-[(3-methoxyphenyl)methyl]pyrazole

3-bromo-1-[(3-methoxyphenyl)methyl]pyrazole (PubChem CID 130749051) has the molecular formula C11H11BrN2O and a molecular weight of 267.13 g/mol. Its IUPAC name is 3-bromo-1-[(3-methoxyphenyl)methyl]pyrazole.

Molecular Properties

Compound Name3-bromo-1-[(3-methoxyphenyl)methyl]pyrazole
PubChem CID130749051
Molecular FormulaC11H11BrN2O
Molecular Weight267.13 g/mol
Exact Mass266.01
IUPAC Name3-bromo-1-[(3-methoxyphenyl)methyl]pyrazole
SMILESCOc1cccc(Cn2ccc(Br)n2)c1
InChIInChI=1S/C11H11BrN2O/c1-15-10-4-2-3-9(7-10)8-14-6-5-11(12)13-14/h2-7H,8H2,1H3
InChIKeyCTOZWFFGJFODSG-UHFFFAOYSA-N
XLogP2.70
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.13
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[(3-methoxyphenyl)methyl]pyrazole?
The IUPAC name of 3-bromo-1-[(3-methoxyphenyl)methyl]pyrazole (CID 130749051) is 3-bromo-1-[(3-methoxyphenyl)methyl]pyrazole.
What is the SMILES notation for 3-bromo-1-[(3-methoxyphenyl)methyl]pyrazole?
The canonical SMILES for 3-bromo-1-[(3-methoxyphenyl)methyl]pyrazole is COc1cccc(Cn2ccc(Br)n2)c1.
What is the InChIKey of 3-bromo-1-[(3-methoxyphenyl)methyl]pyrazole?
The InChIKey is CTOZWFFGJFODSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2O/c1-15-10-4-2-3-9(7-10)8-14-6-5-11(12)13-14/h2-7H,8H2,1H3.
What are the key properties of 3-bromo-1-[(3-methoxyphenyl)methyl]pyrazole?
3-bromo-1-[(3-methoxyphenyl)methyl]pyrazole has a molecular weight of 267.13 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[(3-methoxyphenyl)methyl]pyrazole is sourced from PubChem (CID 130749051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).