1-butyl-5-chloro-6-iodo-3-pyrazol-1-ylpyrazin-2-one

C11H12ClIN4O — CID 140526638

IUPAC1-butyl-5-chloro-6-iodo-3-pyrazol-1-ylpyrazin-2-one
SMILESCCCCn1c(I)c(Cl)nc(-n2cccn2)c1=O
InChIInChI=1S/C11H12ClIN4O/c1-2-3-6-16-9(13)8(12)15-10(11(16)18)17-7-4-5-14-17/h4-5,7H,2-3,6H2,1H3
InChIKeyRIBCBNQGQRHEGR-UHFFFAOYSA-N
MW378.60 g/mol
LogP2.49
Rot. Bonds4

About 1-butyl-5-chloro-6-iodo-3-pyrazol-1-ylpyrazin-2-one

1-butyl-5-chloro-6-iodo-3-pyrazol-1-ylpyrazin-2-one (PubChem CID 140526638) has the molecular formula C11H12ClIN4O and a molecular weight of 378.60 g/mol. Its IUPAC name is 1-butyl-5-chloro-6-iodo-3-pyrazol-1-ylpyrazin-2-one.

Molecular Properties

Compound Name1-butyl-5-chloro-6-iodo-3-pyrazol-1-ylpyrazin-2-one
PubChem CID140526638
Molecular FormulaC11H12ClIN4O
Molecular Weight378.60 g/mol
Exact Mass377.97
IUPAC Name1-butyl-5-chloro-6-iodo-3-pyrazol-1-ylpyrazin-2-one
SMILESCCCCn1c(I)c(Cl)nc(-n2cccn2)c1=O
InChIInChI=1S/C11H12ClIN4O/c1-2-3-6-16-9(13)8(12)15-10(11(16)18)17-7-4-5-14-17/h4-5,7H,2-3,6H2,1H3
InChIKeyRIBCBNQGQRHEGR-UHFFFAOYSA-N
XLogP2.49
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.60
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-butyl-5-chloro-6-iodo-3-pyrazol-1-ylpyrazin-2-one 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-butyl-5-chloro-6-iodo-3-pyrazol-1-ylpyrazin-2-one?
The IUPAC name of 1-butyl-5-chloro-6-iodo-3-pyrazol-1-ylpyrazin-2-one (CID 140526638) is 1-butyl-5-chloro-6-iodo-3-pyrazol-1-ylpyrazin-2-one.
What is the SMILES notation for 1-butyl-5-chloro-6-iodo-3-pyrazol-1-ylpyrazin-2-one?
The canonical SMILES for 1-butyl-5-chloro-6-iodo-3-pyrazol-1-ylpyrazin-2-one is CCCCn1c(I)c(Cl)nc(-n2cccn2)c1=O.
What is the InChIKey of 1-butyl-5-chloro-6-iodo-3-pyrazol-1-ylpyrazin-2-one?
The InChIKey is RIBCBNQGQRHEGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClIN4O/c1-2-3-6-16-9(13)8(12)15-10(11(16)18)17-7-4-5-14-17/h4-5,7H,2-3,6H2,1H3.
What are the key properties of 1-butyl-5-chloro-6-iodo-3-pyrazol-1-ylpyrazin-2-one?
1-butyl-5-chloro-6-iodo-3-pyrazol-1-ylpyrazin-2-one has a molecular weight of 378.60 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-chloro-6-iodo-3-pyrazol-1-ylpyrazin-2-one is sourced from PubChem (CID 140526638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).