1-(5-bromo-2-chlorophenyl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone

C14H14BrClN2O — CID 114975652

IUPAC1-(5-bromo-2-chlorophenyl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone
SMILESCC(C)n1ccc(CC(=O)c2cc(Br)ccc2Cl)n1
InChIInChI=1S/C14H14BrClN2O/c1-9(2)18-6-5-11(17-18)8-14(19)12-7-10(15)3-4-13(12)16/h3-7,9H,8H2,1-2H3
InChIKeyBYMHLNMHHSFQQD-UHFFFAOYSA-N
MW341.64 g/mol
LogP4.31
Rot. Bonds4

About 1-(5-bromo-2-chlorophenyl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone

1-(5-bromo-2-chlorophenyl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone (PubChem CID 114975652) has the molecular formula C14H14BrClN2O and a molecular weight of 341.64 g/mol. Its IUPAC name is 1-(5-bromo-2-chlorophenyl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone.

Molecular Properties

Compound Name1-(5-bromo-2-chlorophenyl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone
PubChem CID114975652
Molecular FormulaC14H14BrClN2O
Molecular Weight341.64 g/mol
Exact Mass340.00
IUPAC Name1-(5-bromo-2-chlorophenyl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone
SMILESCC(C)n1ccc(CC(=O)c2cc(Br)ccc2Cl)n1
InChIInChI=1S/C14H14BrClN2O/c1-9(2)18-6-5-11(17-18)8-14(19)12-7-10(15)3-4-13(12)16/h3-7,9H,8H2,1-2H3
InChIKeyBYMHLNMHHSFQQD-UHFFFAOYSA-N
XLogP4.31
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.64
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromo-2-fluorophenyl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone
CID 114905960
1-(2,5-dibromophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone
CID 114976211
1-(2-bromo-5-iodophenyl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone
CID 114026833
1-(3,5-difluorophenyl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone
CID 64771713
1-(4-methyl-3-pyridinyl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone
CID 114877690
1-(2-bromo-4-chlorophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone
CID 107996424
1-(3-bromophenyl)-2-(1-butan-2-ylpyrazol-3-yl)ethanone
CID 64783155
1-(5-bromo-2-chlorophenyl)-2-(2-chloro-4-methylphenyl)ethanone
CID 106865270
1-(5-bromo-2-chlorophenyl)-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)ethanone
CID 114980376
1-(5-bromo-2-chlorophenyl)-2-chloroethanone
CID 79018243
1-amino-3-(1-propan-2-ylpyrazol-3-yl)propan-2-one
CID 116548395
3-ethyl-3-hydroxy-1-(1-propan-2-ylpyrazol-3-yl)pentan-2-one
CID 103447034

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-chlorophenyl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone?
The IUPAC name of 1-(5-bromo-2-chlorophenyl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone (CID 114975652) is 1-(5-bromo-2-chlorophenyl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone.
What is the SMILES notation for 1-(5-bromo-2-chlorophenyl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone?
The canonical SMILES for 1-(5-bromo-2-chlorophenyl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone is CC(C)n1ccc(CC(=O)c2cc(Br)ccc2Cl)n1.
What is the InChIKey of 1-(5-bromo-2-chlorophenyl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone?
The InChIKey is BYMHLNMHHSFQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrClN2O/c1-9(2)18-6-5-11(17-18)8-14(19)12-7-10(15)3-4-13(12)16/h3-7,9H,8H2,1-2H3.
What are the key properties of 1-(5-bromo-2-chlorophenyl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone?
1-(5-bromo-2-chlorophenyl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone has a molecular weight of 341.64 g/mol, XLogP of 4.31, 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-chlorophenyl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone is sourced from PubChem (CID 114975652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).