1-(4-bromo-3-chlorophenyl)-3-(1-methylpyrazol-4-yl)propan-1-one

C13H12BrClN2O — CID 103023937

IUPAC1-(4-bromo-3-chlorophenyl)-3-(1-methylpyrazol-4-yl)propan-1-one
SMILESCn1cc(CCC(=O)c2ccc(Br)c(Cl)c2)cn1
InChIInChI=1S/C13H12BrClN2O/c1-17-8-9(7-16-17)2-5-13(18)10-3-4-11(14)12(15)6-10/h3-4,6-8H,2,5H2,1H3
InChIKeyQTAQJLVUEFSFIW-UHFFFAOYSA-N
MW327.61 g/mol
LogP3.65
Rot. Bonds4

About 1-(4-bromo-3-chlorophenyl)-3-(1-methylpyrazol-4-yl)propan-1-one

1-(4-bromo-3-chlorophenyl)-3-(1-methylpyrazol-4-yl)propan-1-one (PubChem CID 103023937) has the molecular formula C13H12BrClN2O and a molecular weight of 327.61 g/mol. Its IUPAC name is 1-(4-bromo-3-chlorophenyl)-3-(1-methylpyrazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-(4-bromo-3-chlorophenyl)-3-(1-methylpyrazol-4-yl)propan-1-one
PubChem CID103023937
Molecular FormulaC13H12BrClN2O
Molecular Weight327.61 g/mol
Exact Mass325.98
IUPAC Name1-(4-bromo-3-chlorophenyl)-3-(1-methylpyrazol-4-yl)propan-1-one
SMILESCn1cc(CCC(=O)c2ccc(Br)c(Cl)c2)cn1
InChIInChI=1S/C13H12BrClN2O/c1-17-8-9(7-16-17)2-5-13(18)10-3-4-11(14)12(15)6-10/h3-4,6-8H,2,5H2,1H3
InChIKeyQTAQJLVUEFSFIW-UHFFFAOYSA-N
XLogP3.65
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.61
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-dichlorophenyl)-3-(1-methylpyrazol-4-yl)propan-1-one
CID 103007783
1-(6-bromonaphthalen-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-one
CID 103023893
1-(5-bromo-2-chlorophenyl)-3-(1-methylpyrazol-4-yl)propan-1-one
CID 103024071
1-(5-chlorofuran-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-one
CID 106691371
1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(1-methylpyrazol-4-yl)propan-1-one
CID 103023677
1-(3-fluorophenyl)-3-(1-methylpyrazol-4-yl)propan-1-one
CID 103007220
1-(3,5-dimethylphenyl)-3-(1-methylpyrazol-4-yl)propan-1-one
CID 103024078
1-(4-bromo-3-chlorophenyl)-3-(4-methoxyphenyl)propan-1-one
CID 114974360
3-(1-methylpyrazol-4-yl)-1-pyridin-3-ylpropan-1-one
CID 103007248
1-(2,5-dichlorothiophen-3-yl)-3-(1-methylpyrazol-4-yl)propan-1-one
CID 107967873
1-(3-bromo-4-methoxyphenyl)-2-(1-methylpyrazol-4-yl)ethanone
CID 114965317
3-chloro-4-hydroxy-N-[2-(1-methylpyrazol-4-yl)ethyl]benzamide
CID 47291440

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-chlorophenyl)-3-(1-methylpyrazol-4-yl)propan-1-one?
The IUPAC name of 1-(4-bromo-3-chlorophenyl)-3-(1-methylpyrazol-4-yl)propan-1-one (CID 103023937) is 1-(4-bromo-3-chlorophenyl)-3-(1-methylpyrazol-4-yl)propan-1-one.
What is the SMILES notation for 1-(4-bromo-3-chlorophenyl)-3-(1-methylpyrazol-4-yl)propan-1-one?
The canonical SMILES for 1-(4-bromo-3-chlorophenyl)-3-(1-methylpyrazol-4-yl)propan-1-one is Cn1cc(CCC(=O)c2ccc(Br)c(Cl)c2)cn1.
What is the InChIKey of 1-(4-bromo-3-chlorophenyl)-3-(1-methylpyrazol-4-yl)propan-1-one?
The InChIKey is QTAQJLVUEFSFIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClN2O/c1-17-8-9(7-16-17)2-5-13(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-chlorophenyl)-3-(1-methylpyrazol-4-yl)propan-1-one?
1-(4-bromo-3-chlorophenyl)-3-(1-methylpyrazol-4-yl)propan-1-one has a molecular weight of 327.61 g/mol, XLogP of 3.65, 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-chlorophenyl)-3-(1-methylpyrazol-4-yl)propan-1-one is sourced from PubChem (CID 103023937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).