1-(4-iodo-5-naphthalen-2-yl-3-phenylpyrazol-1-yl)ethanone

C21H15IN2O — CID 102387879

IUPAC1-(4-iodo-5-naphthalen-2-yl-3-phenylpyrazol-1-yl)ethanone
SMILESCC(=O)n1nc(-c2ccccc2)c(I)c1-c1ccc2ccccc2c1
InChIInChI=1S/C21H15IN2O/c1-14(25)24-21(18-12-11-15-7-5-6-10-17(15)13-18)19(22)20(23-24)16-8-3-2-4-9-16/h2-13H,1H3
InChIKeyRXJMOEKGMSLSTO-UHFFFAOYSA-N
MW438.27 g/mol
LogP5.64
Rot. Bonds2

About 1-(4-iodo-5-naphthalen-2-yl-3-phenylpyrazol-1-yl)ethanone

1-(4-iodo-5-naphthalen-2-yl-3-phenylpyrazol-1-yl)ethanone (PubChem CID 102387879) has the molecular formula C21H15IN2O and a molecular weight of 438.27 g/mol. Its IUPAC name is 1-(4-iodo-5-naphthalen-2-yl-3-phenylpyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-iodo-5-naphthalen-2-yl-3-phenylpyrazol-1-yl)ethanone
PubChem CID102387879
Molecular FormulaC21H15IN2O
Molecular Weight438.27 g/mol
Exact Mass438.02
IUPAC Name1-(4-iodo-5-naphthalen-2-yl-3-phenylpyrazol-1-yl)ethanone
SMILESCC(=O)n1nc(-c2ccccc2)c(I)c1-c1ccc2ccccc2c1
InChIInChI=1S/C21H15IN2O/c1-14(25)24-21(18-12-11-15-7-5-6-10-17(15)13-18)19(22)20(23-24)16-8-3-2-4-9-16/h2-13H,1H3
InChIKeyRXJMOEKGMSLSTO-UHFFFAOYSA-N
XLogP5.64
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.27
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-iodo-5-naphthalen-2-yl-3-phenylpyrazol-1-yl)ethanone?
The IUPAC name of 1-(4-iodo-5-naphthalen-2-yl-3-phenylpyrazol-1-yl)ethanone (CID 102387879) is 1-(4-iodo-5-naphthalen-2-yl-3-phenylpyrazol-1-yl)ethanone.
What is the SMILES notation for 1-(4-iodo-5-naphthalen-2-yl-3-phenylpyrazol-1-yl)ethanone?
The canonical SMILES for 1-(4-iodo-5-naphthalen-2-yl-3-phenylpyrazol-1-yl)ethanone is CC(=O)n1nc(-c2ccccc2)c(I)c1-c1ccc2ccccc2c1.
What is the InChIKey of 1-(4-iodo-5-naphthalen-2-yl-3-phenylpyrazol-1-yl)ethanone?
The InChIKey is RXJMOEKGMSLSTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15IN2O/c1-14(25)24-21(18-12-11-15-7-5-6-10-17(15)13-18)19(22)20(23-24)16-8-3-2-4-9-16/h2-13H,1H3.
What are the key properties of 1-(4-iodo-5-naphthalen-2-yl-3-phenylpyrazol-1-yl)ethanone?
1-(4-iodo-5-naphthalen-2-yl-3-phenylpyrazol-1-yl)ethanone has a molecular weight of 438.27 g/mol, XLogP of 5.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-iodo-5-naphthalen-2-yl-3-phenylpyrazol-1-yl)ethanone is sourced from PubChem (CID 102387879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).