1-(4-bromo-3,5-dimethylpyrazol-1-yl)-4-(4-iodo-3,5-dimethylpyrazol-1-yl)butan-1-one

C14H18BrIN4O — CID 5305220

IUPAC1-(4-bromo-3,5-dimethylpyrazol-1-yl)-4-(4-iodo-3,5-dimethylpyrazol-1-yl)butan-1-one
SMILESCc1nn(C(=O)CCCn2nc(C)c(I)c2C)c(C)c1Br
InChIInChI=1S/C14H18BrIN4O/c1-8-13(15)10(3)20(18-8)12(21)6-5-7-19-11(4)14(16)9(2)17-19/h5-7H2,1-4H3
InChIKeyXSLJWBNEPXAARF-UHFFFAOYSA-N
MW465.13 g/mol
LogP3.80
Rot. Bonds4

About 1-(4-bromo-3,5-dimethylpyrazol-1-yl)-4-(4-iodo-3,5-dimethylpyrazol-1-yl)butan-1-one

1-(4-bromo-3,5-dimethylpyrazol-1-yl)-4-(4-iodo-3,5-dimethylpyrazol-1-yl)butan-1-one (PubChem CID 5305220) has the molecular formula C14H18BrIN4O and a molecular weight of 465.13 g/mol. Its IUPAC name is 1-(4-bromo-3,5-dimethylpyrazol-1-yl)-4-(4-iodo-3,5-dimethylpyrazol-1-yl)butan-1-one.

Molecular Properties

Compound Name1-(4-bromo-3,5-dimethylpyrazol-1-yl)-4-(4-iodo-3,5-dimethylpyrazol-1-yl)butan-1-one
PubChem CID5305220
Molecular FormulaC14H18BrIN4O
Molecular Weight465.13 g/mol
Exact Mass463.97
IUPAC Name1-(4-bromo-3,5-dimethylpyrazol-1-yl)-4-(4-iodo-3,5-dimethylpyrazol-1-yl)butan-1-one
SMILESCc1nn(C(=O)CCCn2nc(C)c(I)c2C)c(C)c1Br
InChIInChI=1S/C14H18BrIN4O/c1-8-13(15)10(3)20(18-8)12(21)6-5-7-19-11(4)14(16)9(2)17-19/h5-7H2,1-4H3
InChIKeyXSLJWBNEPXAARF-UHFFFAOYSA-N
XLogP3.80
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.13
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3,5-dimethylpyrazol-1-yl)-4-(4-iodo-3,5-dimethylpyrazol-1-yl)butan-1-one?
The IUPAC name of 1-(4-bromo-3,5-dimethylpyrazol-1-yl)-4-(4-iodo-3,5-dimethylpyrazol-1-yl)butan-1-one (CID 5305220) is 1-(4-bromo-3,5-dimethylpyrazol-1-yl)-4-(4-iodo-3,5-dimethylpyrazol-1-yl)butan-1-one.
What is the SMILES notation for 1-(4-bromo-3,5-dimethylpyrazol-1-yl)-4-(4-iodo-3,5-dimethylpyrazol-1-yl)butan-1-one?
The canonical SMILES for 1-(4-bromo-3,5-dimethylpyrazol-1-yl)-4-(4-iodo-3,5-dimethylpyrazol-1-yl)butan-1-one is Cc1nn(C(=O)CCCn2nc(C)c(I)c2C)c(C)c1Br.
What is the InChIKey of 1-(4-bromo-3,5-dimethylpyrazol-1-yl)-4-(4-iodo-3,5-dimethylpyrazol-1-yl)butan-1-one?
The InChIKey is XSLJWBNEPXAARF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrIN4O/c1-8-13(15)10(3)20(18-8)12(21)6-5-7-19-11(4)14(16)9(2)17-19/h5-7H2,1-4H3.
What are the key properties of 1-(4-bromo-3,5-dimethylpyrazol-1-yl)-4-(4-iodo-3,5-dimethylpyrazol-1-yl)butan-1-one?
1-(4-bromo-3,5-dimethylpyrazol-1-yl)-4-(4-iodo-3,5-dimethylpyrazol-1-yl)butan-1-one has a molecular weight of 465.13 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3,5-dimethylpyrazol-1-yl)-4-(4-iodo-3,5-dimethylpyrazol-1-yl)butan-1-one is sourced from PubChem (CID 5305220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).