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

C12H14BrClN4O — CID 18524808

IUPAC2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-chloro-3,5-dimethylpyrazol-1-yl)ethanone
SMILESCc1nn(C(=O)Cn2nc(C)c(Br)c2C)c(C)c1Cl
InChIInChI=1S/C12H14BrClN4O/c1-6-11(13)8(3)17(15-6)5-10(19)18-9(4)12(14)7(2)16-18/h5H2,1-4H3
InChIKeyDINQWDLNRUUFEV-UHFFFAOYSA-N
MW345.63 g/mol
LogP3.07
Rot. Bonds2

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

2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-chloro-3,5-dimethylpyrazol-1-yl)ethanone (PubChem CID 18524808) has the molecular formula C12H14BrClN4O and a molecular weight of 345.63 g/mol. Its IUPAC name is 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-chloro-3,5-dimethylpyrazol-1-yl)ethanone.

Molecular Properties

Compound Name2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-chloro-3,5-dimethylpyrazol-1-yl)ethanone
PubChem CID18524808
Molecular FormulaC12H14BrClN4O
Molecular Weight345.63 g/mol
Exact Mass344.00
IUPAC Name2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-chloro-3,5-dimethylpyrazol-1-yl)ethanone
SMILESCc1nn(C(=O)Cn2nc(C)c(Br)c2C)c(C)c1Cl
InChIInChI=1S/C12H14BrClN4O/c1-6-11(13)8(3)17(15-6)5-10(19)18-9(4)12(14)7(2)16-18/h5H2,1-4H3
InChIKeyDINQWDLNRUUFEV-UHFFFAOYSA-N
XLogP3.07
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.63
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-chloro-3,5-dimethylpyrazol-1-yl)ethanone?
The IUPAC name of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-chloro-3,5-dimethylpyrazol-1-yl)ethanone (CID 18524808) is 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-chloro-3,5-dimethylpyrazol-1-yl)ethanone.
What is the SMILES notation for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-chloro-3,5-dimethylpyrazol-1-yl)ethanone?
The canonical SMILES for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-chloro-3,5-dimethylpyrazol-1-yl)ethanone is Cc1nn(C(=O)Cn2nc(C)c(Br)c2C)c(C)c1Cl.
What is the InChIKey of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-chloro-3,5-dimethylpyrazol-1-yl)ethanone?
The InChIKey is DINQWDLNRUUFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClN4O/c1-6-11(13)8(3)17(15-6)5-10(19)18-9(4)12(14)7(2)16-18/h5H2,1-4H3.
What are the key properties of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-chloro-3,5-dimethylpyrazol-1-yl)ethanone?
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-chloro-3,5-dimethylpyrazol-1-yl)ethanone has a molecular weight of 345.63 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-chloro-3,5-dimethylpyrazol-1-yl)ethanone is sourced from PubChem (CID 18524808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).