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

C12H14Cl2N4O — CID 15943587

IUPAC1,2-bis(4-chloro-3,5-dimethylpyrazol-1-yl)ethanone
SMILESCc1nn(CC(=O)n2nc(C)c(Cl)c2C)c(C)c1Cl
InChIInChI=1S/C12H14Cl2N4O/c1-6-11(13)8(3)17(15-6)5-10(19)18-9(4)12(14)7(2)16-18/h5H2,1-4H3
InChIKeyVHSQEDTZPIYMHV-UHFFFAOYSA-N
MW301.18 g/mol
LogP2.96
Rot. Bonds2

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

1,2-bis(4-chloro-3,5-dimethylpyrazol-1-yl)ethanone (PubChem CID 15943587) has the molecular formula C12H14Cl2N4O and a molecular weight of 301.18 g/mol. Its IUPAC name is 1,2-bis(4-chloro-3,5-dimethylpyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1,2-bis(4-chloro-3,5-dimethylpyrazol-1-yl)ethanone
PubChem CID15943587
Molecular FormulaC12H14Cl2N4O
Molecular Weight301.18 g/mol
Exact Mass300.05
IUPAC Name1,2-bis(4-chloro-3,5-dimethylpyrazol-1-yl)ethanone
SMILESCc1nn(CC(=O)n2nc(C)c(Cl)c2C)c(C)c1Cl
InChIInChI=1S/C12H14Cl2N4O/c1-6-11(13)8(3)17(15-6)5-10(19)18-9(4)12(14)7(2)16-18/h5H2,1-4H3
InChIKeyVHSQEDTZPIYMHV-UHFFFAOYSA-N
XLogP2.96
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1,2-bis(4-chloro-3,5-dimethylpyrazol-1-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

Frequently Asked Questions

What is the IUPAC name of 1,2-bis(4-chloro-3,5-dimethylpyrazol-1-yl)ethanone?
The IUPAC name of 1,2-bis(4-chloro-3,5-dimethylpyrazol-1-yl)ethanone (CID 15943587) is 1,2-bis(4-chloro-3,5-dimethylpyrazol-1-yl)ethanone.
What is the SMILES notation for 1,2-bis(4-chloro-3,5-dimethylpyrazol-1-yl)ethanone?
The canonical SMILES for 1,2-bis(4-chloro-3,5-dimethylpyrazol-1-yl)ethanone is Cc1nn(CC(=O)n2nc(C)c(Cl)c2C)c(C)c1Cl.
What is the InChIKey of 1,2-bis(4-chloro-3,5-dimethylpyrazol-1-yl)ethanone?
The InChIKey is VHSQEDTZPIYMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N4O/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 1,2-bis(4-chloro-3,5-dimethylpyrazol-1-yl)ethanone?
1,2-bis(4-chloro-3,5-dimethylpyrazol-1-yl)ethanone has a molecular weight of 301.18 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(4-chloro-3,5-dimethylpyrazol-1-yl)ethanone is sourced from PubChem (CID 15943587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).