2-(4-iodo-3-propan-2-ylpyrazol-1-yl)butanoic acid

C10H15IN2O2 — CID 154882163

IUPAC2-(4-iodo-3-propan-2-ylpyrazol-1-yl)butanoic acid
SMILESCCC(C(=O)O)n1cc(I)c(C(C)C)n1
InChIInChI=1S/C10H15IN2O2/c1-4-8(10(14)15)13-5-7(11)9(12-13)6(2)3/h5-6,8H,4H2,1-3H3,(H,14,15)
InChIKeyYKOOFBIXIHITLA-UHFFFAOYSA-N
MW322.15 g/mol
LogP2.65
Rot. Bonds4

About 2-(4-iodo-3-propan-2-ylpyrazol-1-yl)butanoic acid

2-(4-iodo-3-propan-2-ylpyrazol-1-yl)butanoic acid (PubChem CID 154882163) has the molecular formula C10H15IN2O2 and a molecular weight of 322.15 g/mol. Its IUPAC name is 2-(4-iodo-3-propan-2-ylpyrazol-1-yl)butanoic acid.

Molecular Properties

Compound Name2-(4-iodo-3-propan-2-ylpyrazol-1-yl)butanoic acid
PubChem CID154882163
Molecular FormulaC10H15IN2O2
Molecular Weight322.15 g/mol
Exact Mass322.02
IUPAC Name2-(4-iodo-3-propan-2-ylpyrazol-1-yl)butanoic acid
SMILESCCC(C(=O)O)n1cc(I)c(C(C)C)n1
InChIInChI=1S/C10H15IN2O2/c1-4-8(10(14)15)13-5-7(11)9(12-13)6(2)3/h5-6,8H,4H2,1-3H3,(H,14,15)
InChIKeyYKOOFBIXIHITLA-UHFFFAOYSA-N
XLogP2.65
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.15
LogP ≤ 52.65
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-propan-2-ylpyrazol-1-yl)butanoic acid?
The IUPAC name of 2-(4-iodo-3-propan-2-ylpyrazol-1-yl)butanoic acid (CID 154882163) is 2-(4-iodo-3-propan-2-ylpyrazol-1-yl)butanoic acid.
What is the SMILES notation for 2-(4-iodo-3-propan-2-ylpyrazol-1-yl)butanoic acid?
The canonical SMILES for 2-(4-iodo-3-propan-2-ylpyrazol-1-yl)butanoic acid is CCC(C(=O)O)n1cc(I)c(C(C)C)n1.
What is the InChIKey of 2-(4-iodo-3-propan-2-ylpyrazol-1-yl)butanoic acid?
The InChIKey is YKOOFBIXIHITLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15IN2O2/c1-4-8(10(14)15)13-5-7(11)9(12-13)6(2)3/h5-6,8H,4H2,1-3H3,(H,14,15).
What are the key properties of 2-(4-iodo-3-propan-2-ylpyrazol-1-yl)butanoic acid?
2-(4-iodo-3-propan-2-ylpyrazol-1-yl)butanoic acid has a molecular weight of 322.15 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-iodo-3-propan-2-ylpyrazol-1-yl)butanoic acid is sourced from PubChem (CID 154882163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).