2-(4-iodo-3-methylpyrazol-1-yl)-2-methylpropanoic acid

C8H11IN2O2 — CID 122169310

IUPAC2-(4-iodo-3-methylpyrazol-1-yl)-2-methylpropanoic acid
SMILESCc1nn(C(C)(C)C(=O)O)cc1I
InChIInChI=1S/C8H11IN2O2/c1-5-6(9)4-11(10-5)8(2,3)7(12)13/h4H,1-3H3,(H,12,13)
InChIKeySERPQHHOYOMLHR-UHFFFAOYSA-N
MW294.09 g/mol
LogP1.62
Rot. Bonds2

About 2-(4-iodo-3-methylpyrazol-1-yl)-2-methylpropanoic acid

2-(4-iodo-3-methylpyrazol-1-yl)-2-methylpropanoic acid (PubChem CID 122169310) has the molecular formula C8H11IN2O2 and a molecular weight of 294.09 g/mol. Its IUPAC name is 2-(4-iodo-3-methylpyrazol-1-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(4-iodo-3-methylpyrazol-1-yl)-2-methylpropanoic acid
PubChem CID122169310
Molecular FormulaC8H11IN2O2
Molecular Weight294.09 g/mol
Exact Mass293.99
IUPAC Name2-(4-iodo-3-methylpyrazol-1-yl)-2-methylpropanoic acid
SMILESCc1nn(C(C)(C)C(=O)O)cc1I
InChIInChI=1S/C8H11IN2O2/c1-5-6(9)4-11(10-5)8(2,3)7(12)13/h4H,1-3H3,(H,12,13)
InChIKeySERPQHHOYOMLHR-UHFFFAOYSA-N
XLogP1.62
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.09
LogP ≤ 51.62
H-Bond Donors ≤ 51
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 2-(4-iodo-3-methylpyrazol-1-yl)-2-methylpropanoic acid?
The IUPAC name of 2-(4-iodo-3-methylpyrazol-1-yl)-2-methylpropanoic acid (CID 122169310) is 2-(4-iodo-3-methylpyrazol-1-yl)-2-methylpropanoic acid.
What is the SMILES notation for 2-(4-iodo-3-methylpyrazol-1-yl)-2-methylpropanoic acid?
The canonical SMILES for 2-(4-iodo-3-methylpyrazol-1-yl)-2-methylpropanoic acid is Cc1nn(C(C)(C)C(=O)O)cc1I.
What is the InChIKey of 2-(4-iodo-3-methylpyrazol-1-yl)-2-methylpropanoic acid?
The InChIKey is SERPQHHOYOMLHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11IN2O2/c1-5-6(9)4-11(10-5)8(2,3)7(12)13/h4H,1-3H3,(H,12,13).
What are the key properties of 2-(4-iodo-3-methylpyrazol-1-yl)-2-methylpropanoic acid?
2-(4-iodo-3-methylpyrazol-1-yl)-2-methylpropanoic acid has a molecular weight of 294.09 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-iodo-3-methylpyrazol-1-yl)-2-methylpropanoic acid is sourced from PubChem (CID 122169310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).