3-(4-iodo-3-methylpyrazol-1-yl)propanoic acid

C7H9IN2O2 — CID 17024701

IUPAC3-(4-iodo-3-methylpyrazol-1-yl)propanoic acid
SMILESCc1nn(CCC(=O)O)cc1I
InChIInChI=1S/C7H9IN2O2/c1-5-6(8)4-10(9-5)3-2-7(11)12/h4H,2-3H2,1H3,(H,11,12)
InChIKeyAFDKEJQHIJNWGO-UHFFFAOYSA-N
MW280.06 g/mol
LogP1.27
Rot. Bonds3

About 3-(4-iodo-3-methylpyrazol-1-yl)propanoic acid

3-(4-iodo-3-methylpyrazol-1-yl)propanoic acid (PubChem CID 17024701) has the molecular formula C7H9IN2O2 and a molecular weight of 280.06 g/mol. Its IUPAC name is 3-(4-iodo-3-methylpyrazol-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(4-iodo-3-methylpyrazol-1-yl)propanoic acid
PubChem CID17024701
Molecular FormulaC7H9IN2O2
Molecular Weight280.06 g/mol
Exact Mass279.97
IUPAC Name3-(4-iodo-3-methylpyrazol-1-yl)propanoic acid
SMILESCc1nn(CCC(=O)O)cc1I
InChIInChI=1S/C7H9IN2O2/c1-5-6(8)4-10(9-5)3-2-7(11)12/h4H,2-3H2,1H3,(H,11,12)
InChIKeyAFDKEJQHIJNWGO-UHFFFAOYSA-N
XLogP1.27
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.06
LogP ≤ 51.27
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 3-(4-iodo-3-methylpyrazol-1-yl)propanoic acid?
The IUPAC name of 3-(4-iodo-3-methylpyrazol-1-yl)propanoic acid (CID 17024701) is 3-(4-iodo-3-methylpyrazol-1-yl)propanoic acid.
What is the SMILES notation for 3-(4-iodo-3-methylpyrazol-1-yl)propanoic acid?
The canonical SMILES for 3-(4-iodo-3-methylpyrazol-1-yl)propanoic acid is Cc1nn(CCC(=O)O)cc1I.
What is the InChIKey of 3-(4-iodo-3-methylpyrazol-1-yl)propanoic acid?
The InChIKey is AFDKEJQHIJNWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9IN2O2/c1-5-6(8)4-10(9-5)3-2-7(11)12/h4H,2-3H2,1H3,(H,11,12).
What are the key properties of 3-(4-iodo-3-methylpyrazol-1-yl)propanoic acid?
3-(4-iodo-3-methylpyrazol-1-yl)propanoic acid has a molecular weight of 280.06 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-iodo-3-methylpyrazol-1-yl)propanoic acid is sourced from PubChem (CID 17024701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).