4-(4-iodo-1,3-dimethylpyrazol-5-yl)oxybenzoic acid

C12H11IN2O3 — CID 86811269

IUPAC4-(4-iodo-1,3-dimethylpyrazol-5-yl)oxybenzoic acid
SMILESCc1nn(C)c(Oc2ccc(C(=O)O)cc2)c1I
InChIInChI=1S/C12H11IN2O3/c1-7-10(13)11(15(2)14-7)18-9-5-3-8(4-6-9)12(16)17/h3-6H,1-2H3,(H,16,17)
InChIKeyDUAGEPFZOMAIIM-UHFFFAOYSA-N
MW358.14 g/mol
LogP2.82
Rot. Bonds3

About 4-(4-iodo-1,3-dimethylpyrazol-5-yl)oxybenzoic acid

4-(4-iodo-1,3-dimethylpyrazol-5-yl)oxybenzoic acid (PubChem CID 86811269) has the molecular formula C12H11IN2O3 and a molecular weight of 358.14 g/mol. Its IUPAC name is 4-(4-iodo-1,3-dimethylpyrazol-5-yl)oxybenzoic acid.

Molecular Properties

Compound Name4-(4-iodo-1,3-dimethylpyrazol-5-yl)oxybenzoic acid
PubChem CID86811269
Molecular FormulaC12H11IN2O3
Molecular Weight358.14 g/mol
Exact Mass357.98
IUPAC Name4-(4-iodo-1,3-dimethylpyrazol-5-yl)oxybenzoic acid
SMILESCc1nn(C)c(Oc2ccc(C(=O)O)cc2)c1I
InChIInChI=1S/C12H11IN2O3/c1-7-10(13)11(15(2)14-7)18-9-5-3-8(4-6-9)12(16)17/h3-6H,1-2H3,(H,16,17)
InChIKeyDUAGEPFZOMAIIM-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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Frequently Asked Questions

What is the IUPAC name of 4-(4-iodo-1,3-dimethylpyrazol-5-yl)oxybenzoic acid?
The IUPAC name of 4-(4-iodo-1,3-dimethylpyrazol-5-yl)oxybenzoic acid (CID 86811269) is 4-(4-iodo-1,3-dimethylpyrazol-5-yl)oxybenzoic acid.
What is the SMILES notation for 4-(4-iodo-1,3-dimethylpyrazol-5-yl)oxybenzoic acid?
The canonical SMILES for 4-(4-iodo-1,3-dimethylpyrazol-5-yl)oxybenzoic acid is Cc1nn(C)c(Oc2ccc(C(=O)O)cc2)c1I.
What is the InChIKey of 4-(4-iodo-1,3-dimethylpyrazol-5-yl)oxybenzoic acid?
The InChIKey is DUAGEPFZOMAIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11IN2O3/c1-7-10(13)11(15(2)14-7)18-9-5-3-8(4-6-9)12(16)17/h3-6H,1-2H3,(H,16,17).
What are the key properties of 4-(4-iodo-1,3-dimethylpyrazol-5-yl)oxybenzoic acid?
4-(4-iodo-1,3-dimethylpyrazol-5-yl)oxybenzoic 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 4-(4-iodo-1,3-dimethylpyrazol-5-yl)oxybenzoic acid is sourced from PubChem (CID 86811269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).