2-(4-iodo-3,5-dimethylpyrazol-1-yl)butanedioic acid

C9H11IN2O4 — CID 616666

IUPAC2-(4-iodo-3,5-dimethylpyrazol-1-yl)butanedioic acid
SMILESCc1nn(C(CC(=O)O)C(=O)O)c(C)c1I
InChIInChI=1S/C9H11IN2O4/c1-4-8(10)5(2)12(11-4)6(9(15)16)3-7(13)14/h6H,3H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyCZYKXQRLUCGMLZ-UHFFFAOYSA-N
MW338.10 g/mol
LogP1.20
Rot. Bonds4

About 2-(4-iodo-3,5-dimethylpyrazol-1-yl)butanedioic acid

2-(4-iodo-3,5-dimethylpyrazol-1-yl)butanedioic acid (PubChem CID 616666) has the molecular formula C9H11IN2O4 and a molecular weight of 338.10 g/mol. Its IUPAC name is 2-(4-iodo-3,5-dimethylpyrazol-1-yl)butanedioic acid.

Molecular Properties

Compound Name2-(4-iodo-3,5-dimethylpyrazol-1-yl)butanedioic acid
PubChem CID616666
Molecular FormulaC9H11IN2O4
Molecular Weight338.10 g/mol
Exact Mass337.98
IUPAC Name2-(4-iodo-3,5-dimethylpyrazol-1-yl)butanedioic acid
SMILESCc1nn(C(CC(=O)O)C(=O)O)c(C)c1I
InChIInChI=1S/C9H11IN2O4/c1-4-8(10)5(2)12(11-4)6(9(15)16)3-7(13)14/h6H,3H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyCZYKXQRLUCGMLZ-UHFFFAOYSA-N
XLogP1.20
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.10
LogP ≤ 51.20
H-Bond Donors ≤ 52
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 2-(4-iodo-3,5-dimethylpyrazol-1-yl)butanedioic acid?
The IUPAC name of 2-(4-iodo-3,5-dimethylpyrazol-1-yl)butanedioic acid (CID 616666) is 2-(4-iodo-3,5-dimethylpyrazol-1-yl)butanedioic acid.
What is the SMILES notation for 2-(4-iodo-3,5-dimethylpyrazol-1-yl)butanedioic acid?
The canonical SMILES for 2-(4-iodo-3,5-dimethylpyrazol-1-yl)butanedioic acid is Cc1nn(C(CC(=O)O)C(=O)O)c(C)c1I.
What is the InChIKey of 2-(4-iodo-3,5-dimethylpyrazol-1-yl)butanedioic acid?
The InChIKey is CZYKXQRLUCGMLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11IN2O4/c1-4-8(10)5(2)12(11-4)6(9(15)16)3-7(13)14/h6H,3H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 2-(4-iodo-3,5-dimethylpyrazol-1-yl)butanedioic acid?
2-(4-iodo-3,5-dimethylpyrazol-1-yl)butanedioic acid has a molecular weight of 338.10 g/mol, XLogP of 1.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-iodo-3,5-dimethylpyrazol-1-yl)butanedioic acid is sourced from PubChem (CID 616666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).