2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(3,4-dichlorophenyl)ethanone

C13H11BrCl2N2O — CID 62130935

IUPAC2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(3,4-dichlorophenyl)ethanone
SMILESCc1nn(CC(=O)c2ccc(Cl)c(Cl)c2)c(C)c1Br
InChIInChI=1S/C13H11BrCl2N2O/c1-7-13(14)8(2)18(17-7)6-12(19)9-3-4-10(15)11(16)5-9/h3-5H,6H2,1-2H3
InChIKeyGIRWFAVKCWQNED-UHFFFAOYSA-N
MW362.05 g/mol
LogP4.45
Rot. Bonds3

About 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(3,4-dichlorophenyl)ethanone

2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(3,4-dichlorophenyl)ethanone (PubChem CID 62130935) has the molecular formula C13H11BrCl2N2O and a molecular weight of 362.05 g/mol. Its IUPAC name is 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(3,4-dichlorophenyl)ethanone.

Molecular Properties

Compound Name2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(3,4-dichlorophenyl)ethanone
PubChem CID62130935
Molecular FormulaC13H11BrCl2N2O
Molecular Weight362.05 g/mol
Exact Mass359.94
IUPAC Name2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(3,4-dichlorophenyl)ethanone
SMILESCc1nn(CC(=O)c2ccc(Cl)c(Cl)c2)c(C)c1Br
InChIInChI=1S/C13H11BrCl2N2O/c1-7-13(14)8(2)18(17-7)6-12(19)9-3-4-10(15)11(16)5-9/h3-5H,6H2,1-2H3
InChIKeyGIRWFAVKCWQNED-UHFFFAOYSA-N
XLogP4.45
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.05
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(3,4-dichlorophenyl)ethanone?
The IUPAC name of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(3,4-dichlorophenyl)ethanone (CID 62130935) is 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(3,4-dichlorophenyl)ethanone.
What is the SMILES notation for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(3,4-dichlorophenyl)ethanone?
The canonical SMILES for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(3,4-dichlorophenyl)ethanone is Cc1nn(CC(=O)c2ccc(Cl)c(Cl)c2)c(C)c1Br.
What is the InChIKey of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(3,4-dichlorophenyl)ethanone?
The InChIKey is GIRWFAVKCWQNED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrCl2N2O/c1-7-13(14)8(2)18(17-7)6-12(19)9-3-4-10(15)11(16)5-9/h3-5H,6H2,1-2H3.
What are the key properties of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(3,4-dichlorophenyl)ethanone?
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(3,4-dichlorophenyl)ethanone has a molecular weight of 362.05 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(3,4-dichlorophenyl)ethanone is sourced from PubChem (CID 62130935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).