(E)-1-(4-bromo-3,5-dimethylpyrazol-1-yl)-4-methylpent-2-en-1-one

C11H15BrN2O — CID 11737327

IUPAC(E)-1-(4-bromo-3,5-dimethylpyrazol-1-yl)-4-methylpent-2-en-1-one
SMILESCc1nn(C(=O)/C=C/C(C)C)c(C)c1Br
InChIInChI=1S/C11H15BrN2O/c1-7(2)5-6-10(15)14-9(4)11(12)8(3)13-14/h5-7H,1-4H3/b6-5+
InChIKeyJLUWGRZBOJCDMB-AATRIKPKSA-N
MW271.16 g/mol
LogP3.11
Rot. Bonds2

About (E)-1-(4-bromo-3,5-dimethylpyrazol-1-yl)-4-methylpent-2-en-1-one

(E)-1-(4-bromo-3,5-dimethylpyrazol-1-yl)-4-methylpent-2-en-1-one (PubChem CID 11737327) has the molecular formula C11H15BrN2O and a molecular weight of 271.16 g/mol. Its IUPAC name is (E)-1-(4-bromo-3,5-dimethylpyrazol-1-yl)-4-methylpent-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-bromo-3,5-dimethylpyrazol-1-yl)-4-methylpent-2-en-1-one
PubChem CID11737327
Molecular FormulaC11H15BrN2O
Molecular Weight271.16 g/mol
Exact Mass270.04
IUPAC Name(E)-1-(4-bromo-3,5-dimethylpyrazol-1-yl)-4-methylpent-2-en-1-one
SMILESCc1nn(C(=O)/C=C/C(C)C)c(C)c1Br
InChIInChI=1S/C11H15BrN2O/c1-7(2)5-6-10(15)14-9(4)11(12)8(3)13-14/h5-7H,1-4H3/b6-5+
InChIKeyJLUWGRZBOJCDMB-AATRIKPKSA-N
XLogP3.11
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.16
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-bromo-3,5-dimethylpyrazol-1-yl)-4-methylpent-2-en-1-one?
The IUPAC name of (E)-1-(4-bromo-3,5-dimethylpyrazol-1-yl)-4-methylpent-2-en-1-one (CID 11737327) is (E)-1-(4-bromo-3,5-dimethylpyrazol-1-yl)-4-methylpent-2-en-1-one.
What is the SMILES notation for (E)-1-(4-bromo-3,5-dimethylpyrazol-1-yl)-4-methylpent-2-en-1-one?
The canonical SMILES for (E)-1-(4-bromo-3,5-dimethylpyrazol-1-yl)-4-methylpent-2-en-1-one is Cc1nn(C(=O)/C=C/C(C)C)c(C)c1Br.
What is the InChIKey of (E)-1-(4-bromo-3,5-dimethylpyrazol-1-yl)-4-methylpent-2-en-1-one?
The InChIKey is JLUWGRZBOJCDMB-AATRIKPKSA-N. The full InChI is InChI=1S/C11H15BrN2O/c1-7(2)5-6-10(15)14-9(4)11(12)8(3)13-14/h5-7H,1-4H3/b6-5+.
What are the key properties of (E)-1-(4-bromo-3,5-dimethylpyrazol-1-yl)-4-methylpent-2-en-1-one?
(E)-1-(4-bromo-3,5-dimethylpyrazol-1-yl)-4-methylpent-2-en-1-one has a molecular weight of 271.16 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-bromo-3,5-dimethylpyrazol-1-yl)-4-methylpent-2-en-1-one is sourced from PubChem (CID 11737327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).