1-(4-bromo-2-fluorophenyl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone

C14H14BrFN2O — CID 114905960

IUPAC1-(4-bromo-2-fluorophenyl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone
SMILESCC(C)n1ccc(CC(=O)c2ccc(Br)cc2F)n1
InChIInChI=1S/C14H14BrFN2O/c1-9(2)18-6-5-11(17-18)8-14(19)12-4-3-10(15)7-13(12)16/h3-7,9H,8H2,1-2H3
InChIKeyXINSYYQGTMZLKI-UHFFFAOYSA-N
MW325.18 g/mol
LogP3.79
Rot. Bonds4

About 1-(4-bromo-2-fluorophenyl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone

1-(4-bromo-2-fluorophenyl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone (PubChem CID 114905960) has the molecular formula C14H14BrFN2O and a molecular weight of 325.18 g/mol. Its IUPAC name is 1-(4-bromo-2-fluorophenyl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone.

Molecular Properties

Compound Name1-(4-bromo-2-fluorophenyl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone
PubChem CID114905960
Molecular FormulaC14H14BrFN2O
Molecular Weight325.18 g/mol
Exact Mass324.03
IUPAC Name1-(4-bromo-2-fluorophenyl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone
SMILESCC(C)n1ccc(CC(=O)c2ccc(Br)cc2F)n1
InChIInChI=1S/C14H14BrFN2O/c1-9(2)18-6-5-11(17-18)8-14(19)12-4-3-10(15)7-13(12)16/h3-7,9H,8H2,1-2H3
InChIKeyXINSYYQGTMZLKI-UHFFFAOYSA-N
XLogP3.79
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.18
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-bromo-2-chlorophenyl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone
CID 114975652
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-(2,5-dibromophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone
CID 114976211
1,2-bis(4-bromo-2-fluorophenyl)ethanone
CID 114905955
1-(4-bromo-2-fluorophenyl)-2-(1,3-diethylpyrazol-5-yl)ethanone
CID 114905757
1-(5-bromo-2-fluorophenyl)-2-(1-propan-2-ylpyrazol-3-yl)ethanol
CID 64771163
1-(4-bromo-2-fluorophenyl)-2-(1-propan-2-ylpyrazol-3-yl)ethanamine
CID 114906238
1-(4-chloro-2-fluorophenyl)-2-(1-methylpyrazol-3-yl)ethanone
CID 82868497
1-(4-methyl-3-pyridinyl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone
CID 114877690
1-(4-methylsulfanylphenyl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone
CID 114975739
1-(4-bromo-2-fluorophenyl)-2-(4-methyl-1,3-thiazol-2-yl)ethanone
CID 115586850

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-fluorophenyl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone?
The IUPAC name of 1-(4-bromo-2-fluorophenyl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone (CID 114905960) is 1-(4-bromo-2-fluorophenyl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone.
What is the SMILES notation for 1-(4-bromo-2-fluorophenyl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone?
The canonical SMILES for 1-(4-bromo-2-fluorophenyl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone is CC(C)n1ccc(CC(=O)c2ccc(Br)cc2F)n1.
What is the InChIKey of 1-(4-bromo-2-fluorophenyl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone?
The InChIKey is XINSYYQGTMZLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrFN2O/c1-9(2)18-6-5-11(17-18)8-14(19)12-4-3-10(15)7-13(12)16/h3-7,9H,8H2,1-2H3.
What are the key properties of 1-(4-bromo-2-fluorophenyl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone?
1-(4-bromo-2-fluorophenyl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone has a molecular weight of 325.18 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-fluorophenyl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone is sourced from PubChem (CID 114905960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).