1-(3-iodophenyl)-5-methylpyrazole-3-carbaldehyde

C11H9IN2O — CID 139675334

IUPAC1-(3-iodophenyl)-5-methylpyrazole-3-carbaldehyde
SMILESCc1cc(C=O)nn1-c1cccc(I)c1
InChIInChI=1S/C11H9IN2O/c1-8-5-10(7-15)13-14(8)11-4-2-3-9(12)6-11/h2-7H,1H3
InChIKeyGKJSWYVMIOKLNA-UHFFFAOYSA-N
MW312.11 g/mol
LogP2.60
Rot. Bonds2

About 1-(3-iodophenyl)-5-methylpyrazole-3-carbaldehyde

1-(3-iodophenyl)-5-methylpyrazole-3-carbaldehyde (PubChem CID 139675334) has the molecular formula C11H9IN2O and a molecular weight of 312.11 g/mol. Its IUPAC name is 1-(3-iodophenyl)-5-methylpyrazole-3-carbaldehyde.

Molecular Properties

Compound Name1-(3-iodophenyl)-5-methylpyrazole-3-carbaldehyde
PubChem CID139675334
Molecular FormulaC11H9IN2O
Molecular Weight312.11 g/mol
Exact Mass311.98
IUPAC Name1-(3-iodophenyl)-5-methylpyrazole-3-carbaldehyde
SMILESCc1cc(C=O)nn1-c1cccc(I)c1
InChIInChI=1S/C11H9IN2O/c1-8-5-10(7-15)13-14(8)11-4-2-3-9(12)6-11/h2-7H,1H3
InChIKeyGKJSWYVMIOKLNA-UHFFFAOYSA-N
XLogP2.60
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.11
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3,5-dimethylpyrazol-1-yl)benzaldehyde;hydrochloride
CID 46735947
1-(3-chlorophenyl)-6-methyl-4-oxopyridazine-3-carbaldehyde
CID 82419687
1-(3-iodophenyl)-3-(trifluoromethyl)pyrazole-5-carbaldehyde
CID 139674906
4-(3,5-dimethylpyrazol-1-yl)benzaldehyde
CID 16640533
5-ethyl-1-phenylpyrazole-3-carbaldehyde
CID 115021958
1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazole-3-carbaldehyde
CID 139675375
7-methylpyrazolo[1,5-a]pyridine-2-carbaldehyde
CID 83826580
5-cyclopropyl-1-(3-fluorophenyl)pyrazole-3-carbaldehyde
CID 115037644
3-(5-methylpyrazol-1-yl)benzaldehyde
CID 121219228
5-ethyl-1-(3-iodophenyl)-1,2,4-triazole-3-carboxylic acid
CID 43652557
1-(4-methylphenyl)-5-propan-2-ylpyrazole-3-carbaldehyde
CID 115036746
5-methyl-1-(3-methylphenyl)pyrazole-3-carboxylic acid
CID 22831928

Frequently Asked Questions

What is the IUPAC name of 1-(3-iodophenyl)-5-methylpyrazole-3-carbaldehyde?
The IUPAC name of 1-(3-iodophenyl)-5-methylpyrazole-3-carbaldehyde (CID 139675334) is 1-(3-iodophenyl)-5-methylpyrazole-3-carbaldehyde.
What is the SMILES notation for 1-(3-iodophenyl)-5-methylpyrazole-3-carbaldehyde?
The canonical SMILES for 1-(3-iodophenyl)-5-methylpyrazole-3-carbaldehyde is Cc1cc(C=O)nn1-c1cccc(I)c1.
What is the InChIKey of 1-(3-iodophenyl)-5-methylpyrazole-3-carbaldehyde?
The InChIKey is GKJSWYVMIOKLNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9IN2O/c1-8-5-10(7-15)13-14(8)11-4-2-3-9(12)6-11/h2-7H,1H3.
What are the key properties of 1-(3-iodophenyl)-5-methylpyrazole-3-carbaldehyde?
1-(3-iodophenyl)-5-methylpyrazole-3-carbaldehyde has a molecular weight of 312.11 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-iodophenyl)-5-methylpyrazole-3-carbaldehyde is sourced from PubChem (CID 139675334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).