1-(3-chloro-2-pyridinyl)-3-formylpyrazole-5-carboxylic acid

C10H6ClN3O3 — CID 118413128

IUPAC1-(3-chloro-2-pyridinyl)-3-formylpyrazole-5-carboxylic acid
SMILESO=Cc1cc(C(=O)O)n(-c2ncccc2Cl)n1
InChIInChI=1S/C10H6ClN3O3/c11-7-2-1-3-12-9(7)14-8(10(16)17)4-6(5-15)13-14/h1-5H,(H,16,17)
InChIKeyYLJAEQJZFPVZKK-UHFFFAOYSA-N
MW251.63 g/mol
LogP1.43
Rot. Bonds3

About 1-(3-chloro-2-pyridinyl)-3-formylpyrazole-5-carboxylic acid

1-(3-chloro-2-pyridinyl)-3-formylpyrazole-5-carboxylic acid (PubChem CID 118413128) has the molecular formula C10H6ClN3O3 and a molecular weight of 251.63 g/mol. Its IUPAC name is 1-(3-chloro-2-pyridinyl)-3-formylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(3-chloro-2-pyridinyl)-3-formylpyrazole-5-carboxylic acid
PubChem CID118413128
Molecular FormulaC10H6ClN3O3
Molecular Weight251.63 g/mol
Exact Mass251.01
IUPAC Name1-(3-chloro-2-pyridinyl)-3-formylpyrazole-5-carboxylic acid
SMILESO=Cc1cc(C(=O)O)n(-c2ncccc2Cl)n1
InChIInChI=1S/C10H6ClN3O3/c11-7-2-1-3-12-9(7)14-8(10(16)17)4-6(5-15)13-14/h1-5H,(H,16,17)
InChIKeyYLJAEQJZFPVZKK-UHFFFAOYSA-N
XLogP1.43
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.63
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-pyridinyl)-3-formylpyrazole-5-carboxylic acid?
The IUPAC name of 1-(3-chloro-2-pyridinyl)-3-formylpyrazole-5-carboxylic acid (CID 118413128) is 1-(3-chloro-2-pyridinyl)-3-formylpyrazole-5-carboxylic acid.
What is the SMILES notation for 1-(3-chloro-2-pyridinyl)-3-formylpyrazole-5-carboxylic acid?
The canonical SMILES for 1-(3-chloro-2-pyridinyl)-3-formylpyrazole-5-carboxylic acid is O=Cc1cc(C(=O)O)n(-c2ncccc2Cl)n1.
What is the InChIKey of 1-(3-chloro-2-pyridinyl)-3-formylpyrazole-5-carboxylic acid?
The InChIKey is YLJAEQJZFPVZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClN3O3/c11-7-2-1-3-12-9(7)14-8(10(16)17)4-6(5-15)13-14/h1-5H,(H,16,17).
What are the key properties of 1-(3-chloro-2-pyridinyl)-3-formylpyrazole-5-carboxylic acid?
1-(3-chloro-2-pyridinyl)-3-formylpyrazole-5-carboxylic acid has a molecular weight of 251.63 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-pyridinyl)-3-formylpyrazole-5-carboxylic acid is sourced from PubChem (CID 118413128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).