3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-chloro-3,5-dimethylpyrazol-1-yl)propan-1-one

C13H16BrClN4O — CID 15943592

IUPAC3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-chloro-3,5-dimethylpyrazol-1-yl)propan-1-one
SMILESCc1nn(C(=O)CCn2nc(C)c(Br)c2C)c(C)c1Cl
InChIInChI=1S/C13H16BrClN4O/c1-7-12(14)9(3)18(16-7)6-5-11(20)19-10(4)13(15)8(2)17-19/h5-6H2,1-4H3
InChIKeyVBJGYWVZJJMHME-UHFFFAOYSA-N
MW359.66 g/mol
LogP3.46
Rot. Bonds3

About 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-chloro-3,5-dimethylpyrazol-1-yl)propan-1-one

3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-chloro-3,5-dimethylpyrazol-1-yl)propan-1-one (PubChem CID 15943592) has the molecular formula C13H16BrClN4O and a molecular weight of 359.66 g/mol. Its IUPAC name is 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-chloro-3,5-dimethylpyrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-chloro-3,5-dimethylpyrazol-1-yl)propan-1-one
PubChem CID15943592
Molecular FormulaC13H16BrClN4O
Molecular Weight359.66 g/mol
Exact Mass358.02
IUPAC Name3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-chloro-3,5-dimethylpyrazol-1-yl)propan-1-one
SMILESCc1nn(C(=O)CCn2nc(C)c(Br)c2C)c(C)c1Cl
InChIInChI=1S/C13H16BrClN4O/c1-7-12(14)9(3)18(16-7)6-5-11(20)19-10(4)13(15)8(2)17-19/h5-6H2,1-4H3
InChIKeyVBJGYWVZJJMHME-UHFFFAOYSA-N
XLogP3.46
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.66
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-chloro-3,5-dimethylpyrazol-1-yl)propan-1-one?
The IUPAC name of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-chloro-3,5-dimethylpyrazol-1-yl)propan-1-one (CID 15943592) is 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-chloro-3,5-dimethylpyrazol-1-yl)propan-1-one.
What is the SMILES notation for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-chloro-3,5-dimethylpyrazol-1-yl)propan-1-one?
The canonical SMILES for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-chloro-3,5-dimethylpyrazol-1-yl)propan-1-one is Cc1nn(C(=O)CCn2nc(C)c(Br)c2C)c(C)c1Cl.
What is the InChIKey of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-chloro-3,5-dimethylpyrazol-1-yl)propan-1-one?
The InChIKey is VBJGYWVZJJMHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClN4O/c1-7-12(14)9(3)18(16-7)6-5-11(20)19-10(4)13(15)8(2)17-19/h5-6H2,1-4H3.
What are the key properties of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-chloro-3,5-dimethylpyrazol-1-yl)propan-1-one?
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-chloro-3,5-dimethylpyrazol-1-yl)propan-1-one has a molecular weight of 359.66 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-chloro-3,5-dimethylpyrazol-1-yl)propan-1-one is sourced from PubChem (CID 15943592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).