4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]cyclohex-3-en-1-one

C12H15BrN2O — CID 83261532

IUPAC4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]cyclohex-3-en-1-one
SMILESCc1nn(C)c(CC2=CCC(=O)CC2)c1Br
InChIInChI=1S/C12H15BrN2O/c1-8-12(13)11(15(2)14-8)7-9-3-5-10(16)6-4-9/h3H,4-7H2,1-2H3
InChIKeyMXZOVTLHOJOCKN-UHFFFAOYSA-N
MW283.17 g/mol
LogP2.71
Rot. Bonds2

About 4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]cyclohex-3-en-1-one

4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]cyclohex-3-en-1-one (PubChem CID 83261532) has the molecular formula C12H15BrN2O and a molecular weight of 283.17 g/mol. Its IUPAC name is 4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]cyclohex-3-en-1-one.

Molecular Properties

Compound Name4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]cyclohex-3-en-1-one
PubChem CID83261532
Molecular FormulaC12H15BrN2O
Molecular Weight283.17 g/mol
Exact Mass282.04
IUPAC Name4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]cyclohex-3-en-1-one
SMILESCc1nn(C)c(CC2=CCC(=O)CC2)c1Br
InChIInChI=1S/C12H15BrN2O/c1-8-12(13)11(15(2)14-8)7-9-3-5-10(16)6-4-9/h3H,4-7H2,1-2H3
InChIKeyMXZOVTLHOJOCKN-UHFFFAOYSA-N
XLogP2.71
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.17
LogP ≤ 52.71
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 4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]cyclohex-3-en-1-one?
The IUPAC name of 4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]cyclohex-3-en-1-one (CID 83261532) is 4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]cyclohex-3-en-1-one.
What is the SMILES notation for 4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]cyclohex-3-en-1-one?
The canonical SMILES for 4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]cyclohex-3-en-1-one is Cc1nn(C)c(CC2=CCC(=O)CC2)c1Br.
What is the InChIKey of 4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]cyclohex-3-en-1-one?
The InChIKey is MXZOVTLHOJOCKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O/c1-8-12(13)11(15(2)14-8)7-9-3-5-10(16)6-4-9/h3H,4-7H2,1-2H3.
What are the key properties of 4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]cyclohex-3-en-1-one?
4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]cyclohex-3-en-1-one has a molecular weight of 283.17 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]cyclohex-3-en-1-one is sourced from PubChem (CID 83261532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).