1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-methylbut-2-en-1-one

C11H15BrN2O — CID 103455630

IUPAC1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-methylbut-2-en-1-one
SMILESCC(C)=CC(=O)c1c(Br)cnn1C(C)C
InChIInChI=1S/C11H15BrN2O/c1-7(2)5-10(15)11-9(12)6-13-14(11)8(3)4/h5-6,8H,1-4H3
InChIKeyOEOXBKBXHNMSSN-UHFFFAOYSA-N
MW271.16 g/mol
LogP3.38
Rot. Bonds3

About 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-methylbut-2-en-1-one

1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-methylbut-2-en-1-one (PubChem CID 103455630) has the molecular formula C11H15BrN2O and a molecular weight of 271.16 g/mol. Its IUPAC name is 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-methylbut-2-en-1-one.

Molecular Properties

Compound Name1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-methylbut-2-en-1-one
PubChem CID103455630
Molecular FormulaC11H15BrN2O
Molecular Weight271.16 g/mol
Exact Mass270.04
IUPAC Name1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-methylbut-2-en-1-one
SMILESCC(C)=CC(=O)c1c(Br)cnn1C(C)C
InChIInChI=1S/C11H15BrN2O/c1-7(2)5-10(15)11-9(12)6-13-14(11)8(3)4/h5-6,8H,1-4H3
InChIKeyOEOXBKBXHNMSSN-UHFFFAOYSA-N
XLogP3.38
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.16
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-methylbut-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-chloro-2,2-difluoroethanone
CID 114642269
1-(4-bromo-1-propylpyrazol-5-yl)-3-methylbut-2-en-1-one
CID 103455565
(4-bromo-1-propan-2-ylpyrazol-5-yl)-cyclopropylmethanone
CID 114639277
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2,2-difluoropropan-1-one
CID 130648385
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(3,5-dibromophenyl)methanone
CID 107977405
3-amino-1-(4-bromo-1-propan-2-ylpyrazol-5-yl)butan-1-one
CID 114668506
2-amino-1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-ethylbutan-1-one
CID 114670308
azetidin-3-yl-(4-bromo-1-propan-2-ylpyrazol-5-yl)methanone
CID 114669872
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-methyl-3-(methylamino)propan-1-one
CID 114670019
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(1-methylcyclopentyl)methanone
CID 115805221
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-ethylphenyl)methanone
CID 114639043
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-methylcyclohexyl)methanone
CID 114639673

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-methylbut-2-en-1-one?
The IUPAC name of 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-methylbut-2-en-1-one (CID 103455630) is 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-methylbut-2-en-1-one.
What is the SMILES notation for 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-methylbut-2-en-1-one?
The canonical SMILES for 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-methylbut-2-en-1-one is CC(C)=CC(=O)c1c(Br)cnn1C(C)C.
What is the InChIKey of 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-methylbut-2-en-1-one?
The InChIKey is OEOXBKBXHNMSSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O/c1-7(2)5-10(15)11-9(12)6-13-14(11)8(3)4/h5-6,8H,1-4H3.
What are the key properties of 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-methylbut-2-en-1-one?
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-methylbut-2-en-1-one has a molecular weight of 271.16 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-methylbut-2-en-1-one is sourced from PubChem (CID 103455630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).