4-[(2-iodoanilino)methyl]-1H-pyrazole-5-carboxylic acid

C11H10IN3O2 — CID 114274531

IUPAC4-[(2-iodoanilino)methyl]-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1[nH]ncc1CNc1ccccc1I
InChIInChI=1S/C11H10IN3O2/c12-8-3-1-2-4-9(8)13-5-7-6-14-15-10(7)11(16)17/h1-4,6,13H,5H2,(H,14,15)(H,16,17)
InChIKeyFJUIMPNLUFBLPU-UHFFFAOYSA-N
MW343.12 g/mol
LogP2.32
Rot. Bonds4

About 4-[(2-iodoanilino)methyl]-1H-pyrazole-5-carboxylic acid

4-[(2-iodoanilino)methyl]-1H-pyrazole-5-carboxylic acid (PubChem CID 114274531) has the molecular formula C11H10IN3O2 and a molecular weight of 343.12 g/mol. Its IUPAC name is 4-[(2-iodoanilino)methyl]-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[(2-iodoanilino)methyl]-1H-pyrazole-5-carboxylic acid
PubChem CID114274531
Molecular FormulaC11H10IN3O2
Molecular Weight343.12 g/mol
Exact Mass342.98
IUPAC Name4-[(2-iodoanilino)methyl]-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1[nH]ncc1CNc1ccccc1I
InChIInChI=1S/C11H10IN3O2/c12-8-3-1-2-4-9(8)13-5-7-6-14-15-10(7)11(16)17/h1-4,6,13H,5H2,(H,14,15)(H,16,17)
InChIKeyFJUIMPNLUFBLPU-UHFFFAOYSA-N
XLogP2.32
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.12
LogP ≤ 52.32
H-Bond Donors ≤ 53
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 4-[(2-iodoanilino)methyl]-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 4-[(2-iodoanilino)methyl]-1H-pyrazole-5-carboxylic acid (CID 114274531) is 4-[(2-iodoanilino)methyl]-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 4-[(2-iodoanilino)methyl]-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 4-[(2-iodoanilino)methyl]-1H-pyrazole-5-carboxylic acid is O=C(O)c1[nH]ncc1CNc1ccccc1I.
What is the InChIKey of 4-[(2-iodoanilino)methyl]-1H-pyrazole-5-carboxylic acid?
The InChIKey is FJUIMPNLUFBLPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10IN3O2/c12-8-3-1-2-4-9(8)13-5-7-6-14-15-10(7)11(16)17/h1-4,6,13H,5H2,(H,14,15)(H,16,17).
What are the key properties of 4-[(2-iodoanilino)methyl]-1H-pyrazole-5-carboxylic acid?
4-[(2-iodoanilino)methyl]-1H-pyrazole-5-carboxylic acid has a molecular weight of 343.12 g/mol, XLogP of 2.32, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-iodoanilino)methyl]-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 114274531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).