4-iodo-1-methyl-3-pyridin-2-ylpyrazole-5-carboxylic acid

C10H8IN3O2 — CID 121211601

IUPAC4-iodo-1-methyl-3-pyridin-2-ylpyrazole-5-carboxylic acid
SMILESCn1nc(-c2ccccn2)c(I)c1C(=O)O
InChIInChI=1S/C10H8IN3O2/c1-14-9(10(15)16)7(11)8(13-14)6-4-2-3-5-12-6/h2-5H,1H3,(H,15,16)
InChIKeyRPLYWBLMDOXODX-UHFFFAOYSA-N
MW329.10 g/mol
LogP1.78
Rot. Bonds2

About 4-iodo-1-methyl-3-pyridin-2-ylpyrazole-5-carboxylic acid

4-iodo-1-methyl-3-pyridin-2-ylpyrazole-5-carboxylic acid (PubChem CID 121211601) has the molecular formula C10H8IN3O2 and a molecular weight of 329.10 g/mol. Its IUPAC name is 4-iodo-1-methyl-3-pyridin-2-ylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-iodo-1-methyl-3-pyridin-2-ylpyrazole-5-carboxylic acid
PubChem CID121211601
Molecular FormulaC10H8IN3O2
Molecular Weight329.10 g/mol
Exact Mass328.97
IUPAC Name4-iodo-1-methyl-3-pyridin-2-ylpyrazole-5-carboxylic acid
SMILESCn1nc(-c2ccccn2)c(I)c1C(=O)O
InChIInChI=1S/C10H8IN3O2/c1-14-9(10(15)16)7(11)8(13-14)6-4-2-3-5-12-6/h2-5H,1H3,(H,15,16)
InChIKeyRPLYWBLMDOXODX-UHFFFAOYSA-N
XLogP1.78
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.10
LogP ≤ 51.78
H-Bond Donors ≤ 51
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 4-iodo-1-methyl-3-pyridin-2-ylpyrazole-5-carboxylic acid?
The IUPAC name of 4-iodo-1-methyl-3-pyridin-2-ylpyrazole-5-carboxylic acid (CID 121211601) is 4-iodo-1-methyl-3-pyridin-2-ylpyrazole-5-carboxylic acid.
What is the SMILES notation for 4-iodo-1-methyl-3-pyridin-2-ylpyrazole-5-carboxylic acid?
The canonical SMILES for 4-iodo-1-methyl-3-pyridin-2-ylpyrazole-5-carboxylic acid is Cn1nc(-c2ccccn2)c(I)c1C(=O)O.
What is the InChIKey of 4-iodo-1-methyl-3-pyridin-2-ylpyrazole-5-carboxylic acid?
The InChIKey is RPLYWBLMDOXODX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8IN3O2/c1-14-9(10(15)16)7(11)8(13-14)6-4-2-3-5-12-6/h2-5H,1H3,(H,15,16).
What are the key properties of 4-iodo-1-methyl-3-pyridin-2-ylpyrazole-5-carboxylic acid?
4-iodo-1-methyl-3-pyridin-2-ylpyrazole-5-carboxylic acid has a molecular weight of 329.10 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-1-methyl-3-pyridin-2-ylpyrazole-5-carboxylic acid is sourced from PubChem (CID 121211601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).