1-(4-fluorophenyl)-2-[4-(4-iodo-1-methylpyrazole-3-carbonyl)piperazin-1-yl]ethanone

C17H18FIN4O2 — CID 24811415

IUPAC1-(4-fluorophenyl)-2-[4-(4-iodo-1-methylpyrazole-3-carbonyl)piperazin-1-yl]ethanone
SMILESCn1cc(I)c(C(=O)N2CCN(CC(=O)c3ccc(F)cc3)CC2)n1
InChIInChI=1S/C17H18FIN4O2/c1-21-10-14(19)16(20-21)17(25)23-8-6-22(7-9-23)11-15(24)12-2-4-13(18)5-3-12/h2-5,10H,6-9,11H2,1H3
InChIKeyAWERQXNYLVECDD-UHFFFAOYSA-N
MW456.26 g/mol
LogP1.80
Rot. Bonds4

About 1-(4-fluorophenyl)-2-[4-(4-iodo-1-methylpyrazole-3-carbonyl)piperazin-1-yl]ethanone

1-(4-fluorophenyl)-2-[4-(4-iodo-1-methylpyrazole-3-carbonyl)piperazin-1-yl]ethanone (PubChem CID 24811415) has the molecular formula C17H18FIN4O2 and a molecular weight of 456.26 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-[4-(4-iodo-1-methylpyrazole-3-carbonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-[4-(4-iodo-1-methylpyrazole-3-carbonyl)piperazin-1-yl]ethanone
PubChem CID24811415
Molecular FormulaC17H18FIN4O2
Molecular Weight456.26 g/mol
Exact Mass456.05
IUPAC Name1-(4-fluorophenyl)-2-[4-(4-iodo-1-methylpyrazole-3-carbonyl)piperazin-1-yl]ethanone
SMILESCn1cc(I)c(C(=O)N2CCN(CC(=O)c3ccc(F)cc3)CC2)n1
InChIInChI=1S/C17H18FIN4O2/c1-21-10-14(19)16(20-21)17(25)23-8-6-22(7-9-23)11-15(24)12-2-4-13(18)5-3-12/h2-5,10H,6-9,11H2,1H3
InChIKeyAWERQXNYLVECDD-UHFFFAOYSA-N
XLogP1.80
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.26
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(4-fluorophenyl)-2-[4-(4-iodo-1-methylpyrazole-3-carbonyl)piperazin-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-(4-fluorophenyl)-2-[4-(4-iodo-1-methylpyrazole-3-carbonyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-(4-fluorophenyl)-2-[4-(4-iodo-1-methylpyrazole-3-carbonyl)piperazin-1-yl]ethanone (CID 24811415) is 1-(4-fluorophenyl)-2-[4-(4-iodo-1-methylpyrazole-3-carbonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-(4-fluorophenyl)-2-[4-(4-iodo-1-methylpyrazole-3-carbonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-(4-fluorophenyl)-2-[4-(4-iodo-1-methylpyrazole-3-carbonyl)piperazin-1-yl]ethanone is Cn1cc(I)c(C(=O)N2CCN(CC(=O)c3ccc(F)cc3)CC2)n1.
What is the InChIKey of 1-(4-fluorophenyl)-2-[4-(4-iodo-1-methylpyrazole-3-carbonyl)piperazin-1-yl]ethanone?
The InChIKey is AWERQXNYLVECDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FIN4O2/c1-21-10-14(19)16(20-21)17(25)23-8-6-22(7-9-23)11-15(24)12-2-4-13(18)5-3-12/h2-5,10H,6-9,11H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-2-[4-(4-iodo-1-methylpyrazole-3-carbonyl)piperazin-1-yl]ethanone?
1-(4-fluorophenyl)-2-[4-(4-iodo-1-methylpyrazole-3-carbonyl)piperazin-1-yl]ethanone has a molecular weight of 456.26 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-[4-(4-iodo-1-methylpyrazole-3-carbonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 24811415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).