4-[(E)-1-bromoprop-1-enyl]-5-ethenyl-1-methylpyrazole

C9H11BrN2 — CID 134494961

IUPAC4-[(E)-1-bromoprop-1-enyl]-5-ethenyl-1-methylpyrazole
SMILESC=Cc1c(/C(Br)=C\C)cnn1C
InChIInChI=1S/C9H11BrN2/c1-4-8(10)7-6-11-12(3)9(7)5-2/h4-6H,2H2,1,3H3/b8-4+
InChIKeyXDYPIGYBOBCANK-XBXARRHUSA-N
MW227.10 g/mol
LogP2.82
Rot. Bonds2

About 4-[(E)-1-bromoprop-1-enyl]-5-ethenyl-1-methylpyrazole

4-[(E)-1-bromoprop-1-enyl]-5-ethenyl-1-methylpyrazole (PubChem CID 134494961) has the molecular formula C9H11BrN2 and a molecular weight of 227.10 g/mol. Its IUPAC name is 4-[(E)-1-bromoprop-1-enyl]-5-ethenyl-1-methylpyrazole.

Molecular Properties

Compound Name4-[(E)-1-bromoprop-1-enyl]-5-ethenyl-1-methylpyrazole
PubChem CID134494961
Molecular FormulaC9H11BrN2
Molecular Weight227.10 g/mol
Exact Mass226.01
IUPAC Name4-[(E)-1-bromoprop-1-enyl]-5-ethenyl-1-methylpyrazole
SMILESC=Cc1c(/C(Br)=C\C)cnn1C
InChIInChI=1S/C9H11BrN2/c1-4-8(10)7-6-11-12(3)9(7)5-2/h4-6H,2H2,1,3H3/b8-4+
InChIKeyXDYPIGYBOBCANK-XBXARRHUSA-N
XLogP2.82
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.10
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-1-bromoprop-1-enyl]-5-ethenyl-1-methylpyrazole?
The IUPAC name of 4-[(E)-1-bromoprop-1-enyl]-5-ethenyl-1-methylpyrazole (CID 134494961) is 4-[(E)-1-bromoprop-1-enyl]-5-ethenyl-1-methylpyrazole.
What is the SMILES notation for 4-[(E)-1-bromoprop-1-enyl]-5-ethenyl-1-methylpyrazole?
The canonical SMILES for 4-[(E)-1-bromoprop-1-enyl]-5-ethenyl-1-methylpyrazole is C=Cc1c(/C(Br)=C\C)cnn1C.
What is the InChIKey of 4-[(E)-1-bromoprop-1-enyl]-5-ethenyl-1-methylpyrazole?
The InChIKey is XDYPIGYBOBCANK-XBXARRHUSA-N. The full InChI is InChI=1S/C9H11BrN2/c1-4-8(10)7-6-11-12(3)9(7)5-2/h4-6H,2H2,1,3H3/b8-4+.
What are the key properties of 4-[(E)-1-bromoprop-1-enyl]-5-ethenyl-1-methylpyrazole?
4-[(E)-1-bromoprop-1-enyl]-5-ethenyl-1-methylpyrazole has a molecular weight of 227.10 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-1-bromoprop-1-enyl]-5-ethenyl-1-methylpyrazole is sourced from PubChem (CID 134494961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).