1-(5-bromo-2-iodophenyl)-2-(2-ethyl-5-methylpyrazol-3-yl)ethanone

C14H14BrIN2O — CID 114032476

IUPAC1-(5-bromo-2-iodophenyl)-2-(2-ethyl-5-methylpyrazol-3-yl)ethanone
SMILESCCn1nc(C)cc1CC(=O)c1cc(Br)ccc1I
InChIInChI=1S/C14H14BrIN2O/c1-3-18-11(6-9(2)17-18)8-14(19)12-7-10(15)4-5-13(12)16/h4-7H,3,8H2,1-2H3
InChIKeyDEPZALBLIOSXEI-UHFFFAOYSA-N
MW433.09 g/mol
LogP4.00
Rot. Bonds4

About 1-(5-bromo-2-iodophenyl)-2-(2-ethyl-5-methylpyrazol-3-yl)ethanone

1-(5-bromo-2-iodophenyl)-2-(2-ethyl-5-methylpyrazol-3-yl)ethanone (PubChem CID 114032476) has the molecular formula C14H14BrIN2O and a molecular weight of 433.09 g/mol. Its IUPAC name is 1-(5-bromo-2-iodophenyl)-2-(2-ethyl-5-methylpyrazol-3-yl)ethanone.

Molecular Properties

Compound Name1-(5-bromo-2-iodophenyl)-2-(2-ethyl-5-methylpyrazol-3-yl)ethanone
PubChem CID114032476
Molecular FormulaC14H14BrIN2O
Molecular Weight433.09 g/mol
Exact Mass431.93
IUPAC Name1-(5-bromo-2-iodophenyl)-2-(2-ethyl-5-methylpyrazol-3-yl)ethanone
SMILESCCn1nc(C)cc1CC(=O)c1cc(Br)ccc1I
InChIInChI=1S/C14H14BrIN2O/c1-3-18-11(6-9(2)17-18)8-14(19)12-7-10(15)4-5-13(12)16/h4-7H,3,8H2,1-2H3
InChIKeyDEPZALBLIOSXEI-UHFFFAOYSA-N
XLogP4.00
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.09
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-dimethylphenyl)-2-(2-ethyl-5-methylpyrazol-3-yl)ethanone
CID 115779644
1-(2-amino-5-fluorophenyl)-2-(2-ethyl-5-methylpyrazol-3-yl)ethanone
CID 82685309
2-(2-ethyl-5-methylpyrazol-3-yl)-1-(3-ethyl-1-methylpyrazol-4-yl)ethanone
CID 102811780
1-(4-bromo-2-fluorophenyl)-2-(1,3-diethylpyrazol-5-yl)ethanone
CID 114905757
2-(2-ethyl-5-methylpyrazol-3-yl)-1-(2,4,6-trimethylphenyl)ethanone
CID 115779721
2-(2-ethyl-5-methylpyrazol-3-yl)-1-(5-methylfuran-2-yl)ethanone
CID 115779560
2-(2-ethyl-5-methylpyrazol-3-yl)-1-[4-(trifluoromethyl)phenyl]ethanone
CID 115779676
5-bromo-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzoic acid
CID 66126977
2-(2-ethyl-5-methylpyrazol-3-yl)-1-(thiadiazol-4-yl)ethanone
CID 105111985
1-(4-chloro-3-fluorophenyl)-2-(2-ethyl-5-methylpyrazol-3-yl)ethanone
CID 107996478
1-(2-ethyl-5-methylpyrazol-3-yl)-3,3-dimethylpentan-2-one
CID 115779757
1-(2-ethyl-5-methylpyrazol-3-yl)hexan-2-one
CID 79405118

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-iodophenyl)-2-(2-ethyl-5-methylpyrazol-3-yl)ethanone?
The IUPAC name of 1-(5-bromo-2-iodophenyl)-2-(2-ethyl-5-methylpyrazol-3-yl)ethanone (CID 114032476) is 1-(5-bromo-2-iodophenyl)-2-(2-ethyl-5-methylpyrazol-3-yl)ethanone.
What is the SMILES notation for 1-(5-bromo-2-iodophenyl)-2-(2-ethyl-5-methylpyrazol-3-yl)ethanone?
The canonical SMILES for 1-(5-bromo-2-iodophenyl)-2-(2-ethyl-5-methylpyrazol-3-yl)ethanone is CCn1nc(C)cc1CC(=O)c1cc(Br)ccc1I.
What is the InChIKey of 1-(5-bromo-2-iodophenyl)-2-(2-ethyl-5-methylpyrazol-3-yl)ethanone?
The InChIKey is DEPZALBLIOSXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrIN2O/c1-3-18-11(6-9(2)17-18)8-14(19)12-7-10(15)4-5-13(12)16/h4-7H,3,8H2,1-2H3.
What are the key properties of 1-(5-bromo-2-iodophenyl)-2-(2-ethyl-5-methylpyrazol-3-yl)ethanone?
1-(5-bromo-2-iodophenyl)-2-(2-ethyl-5-methylpyrazol-3-yl)ethanone has a molecular weight of 433.09 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-iodophenyl)-2-(2-ethyl-5-methylpyrazol-3-yl)ethanone is sourced from PubChem (CID 114032476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).