1-benzyl-5-chloro-3-ethenylpyrazole

C12H11ClN2 — CID 53243934

IUPAC1-benzyl-5-chloro-3-ethenylpyrazole
SMILESC=Cc1cc(Cl)n(Cc2ccccc2)n1
InChIInChI=1S/C12H11ClN2/c1-2-11-8-12(13)15(14-11)9-10-6-4-3-5-7-10/h2-8H,1,9H2
InChIKeyMGEYTUHJGWGHJE-UHFFFAOYSA-N
MW218.69 g/mol
LogP3.23
Rot. Bonds3

About 1-benzyl-5-chloro-3-ethenylpyrazole

1-benzyl-5-chloro-3-ethenylpyrazole (PubChem CID 53243934) has the molecular formula C12H11ClN2 and a molecular weight of 218.69 g/mol. Its IUPAC name is 1-benzyl-5-chloro-3-ethenylpyrazole.

Molecular Properties

Compound Name1-benzyl-5-chloro-3-ethenylpyrazole
PubChem CID53243934
Molecular FormulaC12H11ClN2
Molecular Weight218.69 g/mol
Exact Mass218.06
IUPAC Name1-benzyl-5-chloro-3-ethenylpyrazole
SMILESC=Cc1cc(Cl)n(Cc2ccccc2)n1
InChIInChI=1S/C12H11ClN2/c1-2-11-8-12(13)15(14-11)9-10-6-4-3-5-7-10/h2-8H,1,9H2
InChIKeyMGEYTUHJGWGHJE-UHFFFAOYSA-N
XLogP3.23
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.69
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-chloro-3-ethenylpyrazole?
The IUPAC name of 1-benzyl-5-chloro-3-ethenylpyrazole (CID 53243934) is 1-benzyl-5-chloro-3-ethenylpyrazole.
What is the SMILES notation for 1-benzyl-5-chloro-3-ethenylpyrazole?
The canonical SMILES for 1-benzyl-5-chloro-3-ethenylpyrazole is C=Cc1cc(Cl)n(Cc2ccccc2)n1.
What is the InChIKey of 1-benzyl-5-chloro-3-ethenylpyrazole?
The InChIKey is MGEYTUHJGWGHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2/c1-2-11-8-12(13)15(14-11)9-10-6-4-3-5-7-10/h2-8H,1,9H2.
What are the key properties of 1-benzyl-5-chloro-3-ethenylpyrazole?
1-benzyl-5-chloro-3-ethenylpyrazole has a molecular weight of 218.69 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-chloro-3-ethenylpyrazole is sourced from PubChem (CID 53243934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).