1-(3-iodophenyl)-3-(trifluoromethyl)pyrazole-5-carbaldehyde

C11H6F3IN2O — CID 139674906

IUPAC1-(3-iodophenyl)-3-(trifluoromethyl)pyrazole-5-carbaldehyde
SMILESO=Cc1cc(C(F)(F)F)nn1-c1cccc(I)c1
InChIInChI=1S/C11H6F3IN2O/c12-11(13,14)10-5-9(6-18)17(16-10)8-3-1-2-7(15)4-8/h1-6H
InChIKeyXYBHMPFAUFDGIR-UHFFFAOYSA-N
MW366.08 g/mol
LogP3.31
Rot. Bonds2

About 1-(3-iodophenyl)-3-(trifluoromethyl)pyrazole-5-carbaldehyde

1-(3-iodophenyl)-3-(trifluoromethyl)pyrazole-5-carbaldehyde (PubChem CID 139674906) has the molecular formula C11H6F3IN2O and a molecular weight of 366.08 g/mol. Its IUPAC name is 1-(3-iodophenyl)-3-(trifluoromethyl)pyrazole-5-carbaldehyde.

Molecular Properties

Compound Name1-(3-iodophenyl)-3-(trifluoromethyl)pyrazole-5-carbaldehyde
PubChem CID139674906
Molecular FormulaC11H6F3IN2O
Molecular Weight366.08 g/mol
Exact Mass365.95
IUPAC Name1-(3-iodophenyl)-3-(trifluoromethyl)pyrazole-5-carbaldehyde
SMILESO=Cc1cc(C(F)(F)F)nn1-c1cccc(I)c1
InChIInChI=1S/C11H6F3IN2O/c12-11(13,14)10-5-9(6-18)17(16-10)8-3-1-2-7(15)4-8/h1-6H
InChIKeyXYBHMPFAUFDGIR-UHFFFAOYSA-N
XLogP3.31
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.08
LogP ≤ 53.31
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

1-(2,3,4,5,6-pentafluorophenyl)-3-(trifluoromethyl)pyrazole-5-carbaldehyde
CID 139675255
1-(3-iodophenyl)-5-methylpyrazole-3-carbaldehyde
CID 139675334
1-methoxy-3-(trifluoromethyl)pyrazole-5-carbaldehyde
CID 174914318
1-(3-formamidophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid
CID 175579436
4-[5-[(E)-2-phenylethenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 22315667
1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazole-3-carbaldehyde
CID 139675375
1-phenyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid
CID 22250323
[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylcarbamic acid
CID 67498710
3-[5-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid
CID 135330951
3-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]aniline
CID 23069971
2-(trifluoromethyl)-3-[3-(trifluoromethyl)phenyl]imidazole-4-carbaldehyde
CID 102201293
1-but-3-en-2-yl-3-(trifluoromethyl)pyrazole-5-carbaldehyde
CID 139675203

Frequently Asked Questions

What is the IUPAC name of 1-(3-iodophenyl)-3-(trifluoromethyl)pyrazole-5-carbaldehyde?
The IUPAC name of 1-(3-iodophenyl)-3-(trifluoromethyl)pyrazole-5-carbaldehyde (CID 139674906) is 1-(3-iodophenyl)-3-(trifluoromethyl)pyrazole-5-carbaldehyde.
What is the SMILES notation for 1-(3-iodophenyl)-3-(trifluoromethyl)pyrazole-5-carbaldehyde?
The canonical SMILES for 1-(3-iodophenyl)-3-(trifluoromethyl)pyrazole-5-carbaldehyde is O=Cc1cc(C(F)(F)F)nn1-c1cccc(I)c1.
What is the InChIKey of 1-(3-iodophenyl)-3-(trifluoromethyl)pyrazole-5-carbaldehyde?
The InChIKey is XYBHMPFAUFDGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F3IN2O/c12-11(13,14)10-5-9(6-18)17(16-10)8-3-1-2-7(15)4-8/h1-6H.
What are the key properties of 1-(3-iodophenyl)-3-(trifluoromethyl)pyrazole-5-carbaldehyde?
1-(3-iodophenyl)-3-(trifluoromethyl)pyrazole-5-carbaldehyde has a molecular weight of 366.08 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-iodophenyl)-3-(trifluoromethyl)pyrazole-5-carbaldehyde is sourced from PubChem (CID 139674906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).