3-[4-[(4-iodophenyl)methyl]-5-oxo-3-propan-2-yl-1H-pyrazol-2-yl]propyl benzoate

C23H25IN2O3 — CID 68537663

IUPAC3-[4-[(4-iodophenyl)methyl]-5-oxo-3-propan-2-yl-1H-pyrazol-2-yl]propyl benzoate
SMILESCC(C)c1c(Cc2ccc(I)cc2)c(=O)[nH]n1CCCOC(=O)c1ccccc1
InChIInChI=1S/C23H25IN2O3/c1-16(2)21-20(15-17-9-11-19(24)12-10-17)22(27)25-26(21)13-6-14-29-23(28)18-7-4-3-5-8-18/h3-5,7-12,16H,6,13-15H2,1-2H3,(H,25,27)
InChIKeyJZWCVAVLLXFGRU-UHFFFAOYSA-N
MW504.37 g/mol
LogP4.74
Rot. Bonds8

About 3-[4-[(4-iodophenyl)methyl]-5-oxo-3-propan-2-yl-1H-pyrazol-2-yl]propyl benzoate

3-[4-[(4-iodophenyl)methyl]-5-oxo-3-propan-2-yl-1H-pyrazol-2-yl]propyl benzoate (PubChem CID 68537663) has the molecular formula C23H25IN2O3 and a molecular weight of 504.37 g/mol. Its IUPAC name is 3-[4-[(4-iodophenyl)methyl]-5-oxo-3-propan-2-yl-1H-pyrazol-2-yl]propyl benzoate.

Molecular Properties

Compound Name3-[4-[(4-iodophenyl)methyl]-5-oxo-3-propan-2-yl-1H-pyrazol-2-yl]propyl benzoate
PubChem CID68537663
Molecular FormulaC23H25IN2O3
Molecular Weight504.37 g/mol
Exact Mass504.09
IUPAC Name3-[4-[(4-iodophenyl)methyl]-5-oxo-3-propan-2-yl-1H-pyrazol-2-yl]propyl benzoate
SMILESCC(C)c1c(Cc2ccc(I)cc2)c(=O)[nH]n1CCCOC(=O)c1ccccc1
InChIInChI=1S/C23H25IN2O3/c1-16(2)21-20(15-17-9-11-19(24)12-10-17)22(27)25-26(21)13-6-14-29-23(28)18-7-4-3-5-8-18/h3-5,7-12,16H,6,13-15H2,1-2H3,(H,25,27)
InChIKeyJZWCVAVLLXFGRU-UHFFFAOYSA-N
XLogP4.74
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.37
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

14-methylpentadecyl benzoate
CID 141181298
3-[4-(3-benzoyloxypropyl)piperazin-1-yl]propyl benzoate
CID 50896875
(111C)butyl benzoate
CID 11994383
4-bromopentyl benzoate
CID 11288720
4-methoxypentyl benzoate
CID 177401647
butyl benzoate;dihydrochloride
CID 141031125
butyl benzoate;methane
CID 174523775
3-aminopropyl benzoate;ethane
CID 144783067
hexadecyl 4-iodobenzoate
CID 68623259
4-methylheptyl benzoate
CID 163114376
methanol;pentyl benzoate
CID 175222419
hexyl benzoate
CID 23235

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-iodophenyl)methyl]-5-oxo-3-propan-2-yl-1H-pyrazol-2-yl]propyl benzoate?
The IUPAC name of 3-[4-[(4-iodophenyl)methyl]-5-oxo-3-propan-2-yl-1H-pyrazol-2-yl]propyl benzoate (CID 68537663) is 3-[4-[(4-iodophenyl)methyl]-5-oxo-3-propan-2-yl-1H-pyrazol-2-yl]propyl benzoate.
What is the SMILES notation for 3-[4-[(4-iodophenyl)methyl]-5-oxo-3-propan-2-yl-1H-pyrazol-2-yl]propyl benzoate?
The canonical SMILES for 3-[4-[(4-iodophenyl)methyl]-5-oxo-3-propan-2-yl-1H-pyrazol-2-yl]propyl benzoate is CC(C)c1c(Cc2ccc(I)cc2)c(=O)[nH]n1CCCOC(=O)c1ccccc1.
What is the InChIKey of 3-[4-[(4-iodophenyl)methyl]-5-oxo-3-propan-2-yl-1H-pyrazol-2-yl]propyl benzoate?
The InChIKey is JZWCVAVLLXFGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25IN2O3/c1-16(2)21-20(15-17-9-11-19(24)12-10-17)22(27)25-26(21)13-6-14-29-23(28)18-7-4-3-5-8-18/h3-5,7-12,16H,6,13-15H2,1-2H3,(H,25,27).
What are the key properties of 3-[4-[(4-iodophenyl)methyl]-5-oxo-3-propan-2-yl-1H-pyrazol-2-yl]propyl benzoate?
3-[4-[(4-iodophenyl)methyl]-5-oxo-3-propan-2-yl-1H-pyrazol-2-yl]propyl benzoate has a molecular weight of 504.37 g/mol, XLogP of 4.74, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-iodophenyl)methyl]-5-oxo-3-propan-2-yl-1H-pyrazol-2-yl]propyl benzoate is sourced from PubChem (CID 68537663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).