1-(4-bromo-3-fluorophenyl)-2-(1-ethylpyrazol-4-yl)ethanone

C13H12BrFN2O — CID 114965452

IUPAC1-(4-bromo-3-fluorophenyl)-2-(1-ethylpyrazol-4-yl)ethanone
SMILESCCn1cc(CC(=O)c2ccc(Br)c(F)c2)cn1
InChIInChI=1S/C13H12BrFN2O/c1-2-17-8-9(7-16-17)5-13(18)10-3-4-11(14)12(15)6-10/h3-4,6-8H,2,5H2,1H3
InChIKeyDTDFMRXOWQYKST-UHFFFAOYSA-N
MW311.15 g/mol
LogP3.23
Rot. Bonds4

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

1-(4-bromo-3-fluorophenyl)-2-(1-ethylpyrazol-4-yl)ethanone (PubChem CID 114965452) has the molecular formula C13H12BrFN2O and a molecular weight of 311.15 g/mol. Its IUPAC name is 1-(4-bromo-3-fluorophenyl)-2-(1-ethylpyrazol-4-yl)ethanone.

Molecular Properties

Compound Name1-(4-bromo-3-fluorophenyl)-2-(1-ethylpyrazol-4-yl)ethanone
PubChem CID114965452
Molecular FormulaC13H12BrFN2O
Molecular Weight311.15 g/mol
Exact Mass310.01
IUPAC Name1-(4-bromo-3-fluorophenyl)-2-(1-ethylpyrazol-4-yl)ethanone
SMILESCCn1cc(CC(=O)c2ccc(Br)c(F)c2)cn1
InChIInChI=1S/C13H12BrFN2O/c1-2-17-8-9(7-16-17)5-13(18)10-3-4-11(14)12(15)6-10/h3-4,6-8H,2,5H2,1H3
InChIKeyDTDFMRXOWQYKST-UHFFFAOYSA-N
XLogP3.23
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.15
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(4-bromo-3-fluorophenyl)-2-(1-ethylpyrazol-4-yl)ethanone 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-3-(trifluoromethyl)phenyl]-2-(1-ethylpyrazol-4-yl)ethanone
CID 114965431
(4-bromo-3-fluorophenyl)-(1-ethylpyrazol-4-yl)methanone
CID 114964489
1-(6-bromonaphthalen-2-yl)-2-(1-ethylpyrazol-4-yl)ethanone
CID 114965347
1-(3-bromo-5-chlorophenyl)-2-(1-ethylpyrazol-4-yl)ethanone
CID 107944320
1-(2-bromophenyl)-2-(1-ethylpyrazol-4-yl)ethanone
CID 62126241
1-(2,3-dihydro-1H-indol-5-yl)-2-(1-ethylpyrazol-4-yl)ethanone
CID 116554273
1-(4-bromo-3-fluorophenyl)-2-pyridin-3-ylethanone
CID 115799223
2-(1-ethylpyrazol-4-yl)-1-(4-fluoro-2-iodophenyl)ethanone
CID 114029880
1-(4-bromo-3-fluorophenyl)-4-ethylsulfonylbutan-1-one
CID 114974614
4-bromo-1-(4-bromo-3-fluorophenyl)butan-1-one
CID 146010839
1-(3-chloro-2-fluorophenyl)-2-(1-ethylpyrazol-4-yl)ethanone
CID 64713085
1-(1-ethylpyrazol-4-yl)butan-2-one
CID 62126420

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-fluorophenyl)-2-(1-ethylpyrazol-4-yl)ethanone?
The IUPAC name of 1-(4-bromo-3-fluorophenyl)-2-(1-ethylpyrazol-4-yl)ethanone (CID 114965452) is 1-(4-bromo-3-fluorophenyl)-2-(1-ethylpyrazol-4-yl)ethanone.
What is the SMILES notation for 1-(4-bromo-3-fluorophenyl)-2-(1-ethylpyrazol-4-yl)ethanone?
The canonical SMILES for 1-(4-bromo-3-fluorophenyl)-2-(1-ethylpyrazol-4-yl)ethanone is CCn1cc(CC(=O)c2ccc(Br)c(F)c2)cn1.
What is the InChIKey of 1-(4-bromo-3-fluorophenyl)-2-(1-ethylpyrazol-4-yl)ethanone?
The InChIKey is DTDFMRXOWQYKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN2O/c1-2-17-8-9(7-16-17)5-13(18)10-3-4-11(14)12(15)6-10/h3-4,6-8H,2,5H2,1H3.
What are the key properties of 1-(4-bromo-3-fluorophenyl)-2-(1-ethylpyrazol-4-yl)ethanone?
1-(4-bromo-3-fluorophenyl)-2-(1-ethylpyrazol-4-yl)ethanone has a molecular weight of 311.15 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-fluorophenyl)-2-(1-ethylpyrazol-4-yl)ethanone is sourced from PubChem (CID 114965452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).