1-(2-bromophenyl)-2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethanone

C13H12BrClN2O — CID 62129519

IUPAC1-(2-bromophenyl)-2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethanone
SMILESCc1nn(CC(=O)c2ccccc2Br)c(C)c1Cl
InChIInChI=1S/C13H12BrClN2O/c1-8-13(15)9(2)17(16-8)7-12(18)10-5-3-4-6-11(10)14/h3-6H,7H2,1-2H3
InChIKeyKNOGOAJUIIIQLV-UHFFFAOYSA-N
MW327.61 g/mol
LogP3.80
Rot. Bonds3

About 1-(2-bromophenyl)-2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethanone

1-(2-bromophenyl)-2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethanone (PubChem CID 62129519) has the molecular formula C13H12BrClN2O and a molecular weight of 327.61 g/mol. Its IUPAC name is 1-(2-bromophenyl)-2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(2-bromophenyl)-2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethanone
PubChem CID62129519
Molecular FormulaC13H12BrClN2O
Molecular Weight327.61 g/mol
Exact Mass325.98
IUPAC Name1-(2-bromophenyl)-2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethanone
SMILESCc1nn(CC(=O)c2ccccc2Br)c(C)c1Cl
InChIInChI=1S/C13H12BrClN2O/c1-8-13(15)9(2)17(16-8)7-12(18)10-5-3-4-6-11(10)14/h3-6H,7H2,1-2H3
InChIKeyKNOGOAJUIIIQLV-UHFFFAOYSA-N
XLogP3.80
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.61
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethanone?
The IUPAC name of 1-(2-bromophenyl)-2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethanone (CID 62129519) is 1-(2-bromophenyl)-2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethanone.
What is the SMILES notation for 1-(2-bromophenyl)-2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethanone?
The canonical SMILES for 1-(2-bromophenyl)-2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethanone is Cc1nn(CC(=O)c2ccccc2Br)c(C)c1Cl.
What is the InChIKey of 1-(2-bromophenyl)-2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethanone?
The InChIKey is KNOGOAJUIIIQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClN2O/c1-8-13(15)9(2)17(16-8)7-12(18)10-5-3-4-6-11(10)14/h3-6H,7H2,1-2H3.
What are the key properties of 1-(2-bromophenyl)-2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethanone?
1-(2-bromophenyl)-2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethanone has a molecular weight of 327.61 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethanone is sourced from PubChem (CID 62129519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).