1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(4-iodo-3,5-dimethylpyrazol-1-yl)ethanone

C17H20FIN4O — CID 21071008

IUPAC1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(4-iodo-3,5-dimethylpyrazol-1-yl)ethanone
SMILESCc1nn(CC(=O)N2CCN(c3ccc(F)cc3)CC2)c(C)c1I
InChIInChI=1S/C17H20FIN4O/c1-12-17(19)13(2)23(20-12)11-16(24)22-9-7-21(8-10-22)15-5-3-14(18)4-6-15/h3-6H,7-11H2,1-2H3
InChIKeyHZHZRUCSCCZSGO-UHFFFAOYSA-N
MW442.28 g/mol
LogP2.59
Rot. Bonds3

About 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(4-iodo-3,5-dimethylpyrazol-1-yl)ethanone

1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(4-iodo-3,5-dimethylpyrazol-1-yl)ethanone (PubChem CID 21071008) has the molecular formula C17H20FIN4O and a molecular weight of 442.28 g/mol. Its IUPAC name is 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(4-iodo-3,5-dimethylpyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(4-iodo-3,5-dimethylpyrazol-1-yl)ethanone
PubChem CID21071008
Molecular FormulaC17H20FIN4O
Molecular Weight442.28 g/mol
Exact Mass442.07
IUPAC Name1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(4-iodo-3,5-dimethylpyrazol-1-yl)ethanone
SMILESCc1nn(CC(=O)N2CCN(c3ccc(F)cc3)CC2)c(C)c1I
InChIInChI=1S/C17H20FIN4O/c1-12-17(19)13(2)23(20-12)11-16(24)22-9-7-21(8-10-22)15-5-3-14(18)4-6-15/h3-6H,7-11H2,1-2H3
InChIKeyHZHZRUCSCCZSGO-UHFFFAOYSA-N
XLogP2.59
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.28
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 1370410
1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 3659016
2-(5-butan-2-yl-3-propan-2-ylpyrazol-1-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 70974292
2-[4-(4-fluorophenyl)piperazin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 108995416
2-[5-amino-3-[(Z)-1-methoxyprop-1-enyl]pyrazol-1-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 163434762
2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-(4-methylphenyl)sulfonylpyridazin-3-one
CID 53073512
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-morpholin-4-ylethanone
CID 110688043
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 35334739
4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-2-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-5-one
CID 20928916
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanone
CID 1129699
CID 89153625
CID 89153625
2-[4-(4-fluorophenyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 861157

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(4-iodo-3,5-dimethylpyrazol-1-yl)ethanone?
The IUPAC name of 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(4-iodo-3,5-dimethylpyrazol-1-yl)ethanone (CID 21071008) is 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(4-iodo-3,5-dimethylpyrazol-1-yl)ethanone.
What is the SMILES notation for 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(4-iodo-3,5-dimethylpyrazol-1-yl)ethanone?
The canonical SMILES for 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(4-iodo-3,5-dimethylpyrazol-1-yl)ethanone is Cc1nn(CC(=O)N2CCN(c3ccc(F)cc3)CC2)c(C)c1I.
What is the InChIKey of 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(4-iodo-3,5-dimethylpyrazol-1-yl)ethanone?
The InChIKey is HZHZRUCSCCZSGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FIN4O/c1-12-17(19)13(2)23(20-12)11-16(24)22-9-7-21(8-10-22)15-5-3-14(18)4-6-15/h3-6H,7-11H2,1-2H3.
What are the key properties of 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(4-iodo-3,5-dimethylpyrazol-1-yl)ethanone?
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(4-iodo-3,5-dimethylpyrazol-1-yl)ethanone has a molecular weight of 442.28 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(4-iodo-3,5-dimethylpyrazol-1-yl)ethanone is sourced from PubChem (CID 21071008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).