5-(2-iodophenoxy)-1,3-dimethylpyrazole-4-carboxylic acid

C12H11IN2O3 — CID 43479782

IUPAC5-(2-iodophenoxy)-1,3-dimethylpyrazole-4-carboxylic acid
SMILESCc1nn(C)c(Oc2ccccc2I)c1C(=O)O
InChIInChI=1S/C12H11IN2O3/c1-7-10(12(16)17)11(15(2)14-7)18-9-6-4-3-5-8(9)13/h3-6H,1-2H3,(H,16,17)
InChIKeyWYFHFAMDOLUION-UHFFFAOYSA-N
MW358.14 g/mol
LogP2.82
Rot. Bonds3

About 5-(2-iodophenoxy)-1,3-dimethylpyrazole-4-carboxylic acid

5-(2-iodophenoxy)-1,3-dimethylpyrazole-4-carboxylic acid (PubChem CID 43479782) has the molecular formula C12H11IN2O3 and a molecular weight of 358.14 g/mol. Its IUPAC name is 5-(2-iodophenoxy)-1,3-dimethylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(2-iodophenoxy)-1,3-dimethylpyrazole-4-carboxylic acid
PubChem CID43479782
Molecular FormulaC12H11IN2O3
Molecular Weight358.14 g/mol
Exact Mass357.98
IUPAC Name5-(2-iodophenoxy)-1,3-dimethylpyrazole-4-carboxylic acid
SMILESCc1nn(C)c(Oc2ccccc2I)c1C(=O)O
InChIInChI=1S/C12H11IN2O3/c1-7-10(12(16)17)11(15(2)14-7)18-9-6-4-3-5-8(9)13/h3-6H,1-2H3,(H,16,17)
InChIKeyWYFHFAMDOLUION-UHFFFAOYSA-N
XLogP2.82
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.14
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(2-cyanophenoxy)-1,3-dimethylpyrazole-4-carboxylic acid
CID 28952426
[5-(2-iodophenoxy)-1,3-dimethylpyrazol-4-yl]methanol
CID 43479792
CID 11028273
CID 11028273
1,3-dimethyl-5-pyridin-3-yloxypyrazole-4-carboxylic acid
CID 43144906
1,3-dimethyl-5-[(1-methyl-1,2,4-triazol-3-yl)oxy]pyrazole-4-carboxylic acid
CID 106598525
5-(3,4-dichlorophenoxy)-1,3-dimethylpyrazole-4-carboxylic acid
CID 61000631
1,3-dimethyl-5-(4-methylsulfonylphenoxy)pyrazole-4-carboxylic acid
CID 43807116
N-[[5-(2-iodophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]-2-methylpropan-2-amine
CID 63070226
5-(2-chloro-4-nitrophenoxy)-1,3-dimethylpyrazole-4-carboxylic acid
CID 61031664
N-[[5-(2-iodophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]propan-1-amine
CID 43479834
1,3-dimethyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carboxylic acid
CID 2774290
1,3-dimethyl-5-(3-nitrophenoxy)pyrazole-4-carboxylic acid
CID 61031648

Frequently Asked Questions

What is the IUPAC name of 5-(2-iodophenoxy)-1,3-dimethylpyrazole-4-carboxylic acid?
The IUPAC name of 5-(2-iodophenoxy)-1,3-dimethylpyrazole-4-carboxylic acid (CID 43479782) is 5-(2-iodophenoxy)-1,3-dimethylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-(2-iodophenoxy)-1,3-dimethylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-(2-iodophenoxy)-1,3-dimethylpyrazole-4-carboxylic acid is Cc1nn(C)c(Oc2ccccc2I)c1C(=O)O.
What is the InChIKey of 5-(2-iodophenoxy)-1,3-dimethylpyrazole-4-carboxylic acid?
The InChIKey is WYFHFAMDOLUION-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11IN2O3/c1-7-10(12(16)17)11(15(2)14-7)18-9-6-4-3-5-8(9)13/h3-6H,1-2H3,(H,16,17).
What are the key properties of 5-(2-iodophenoxy)-1,3-dimethylpyrazole-4-carboxylic acid?
5-(2-iodophenoxy)-1,3-dimethylpyrazole-4-carboxylic acid has a molecular weight of 358.14 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-iodophenoxy)-1,3-dimethylpyrazole-4-carboxylic acid is sourced from PubChem (CID 43479782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).