3-(6-chloro-3-pyridinyl)-4-methoxy-1-methylpyrazole-5-carboxylic acid

C11H10ClN3O3 — CID 58188513

IUPAC3-(6-chloro-3-pyridinyl)-4-methoxy-1-methylpyrazole-5-carboxylic acid
SMILESCOc1c(-c2ccc(Cl)nc2)nn(C)c1C(=O)O
InChIInChI=1S/C11H10ClN3O3/c1-15-9(11(16)17)10(18-2)8(14-15)6-3-4-7(12)13-5-6/h3-5H,1-2H3,(H,16,17)
InChIKeyJWWAPDNBAUPTDG-UHFFFAOYSA-N
MW267.67 g/mol
LogP1.84
Rot. Bonds3

About 3-(6-chloro-3-pyridinyl)-4-methoxy-1-methylpyrazole-5-carboxylic acid

3-(6-chloro-3-pyridinyl)-4-methoxy-1-methylpyrazole-5-carboxylic acid (PubChem CID 58188513) has the molecular formula C11H10ClN3O3 and a molecular weight of 267.67 g/mol. Its IUPAC name is 3-(6-chloro-3-pyridinyl)-4-methoxy-1-methylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(6-chloro-3-pyridinyl)-4-methoxy-1-methylpyrazole-5-carboxylic acid
PubChem CID58188513
Molecular FormulaC11H10ClN3O3
Molecular Weight267.67 g/mol
Exact Mass267.04
IUPAC Name3-(6-chloro-3-pyridinyl)-4-methoxy-1-methylpyrazole-5-carboxylic acid
SMILESCOc1c(-c2ccc(Cl)nc2)nn(C)c1C(=O)O
InChIInChI=1S/C11H10ClN3O3/c1-15-9(11(16)17)10(18-2)8(14-15)6-3-4-7(12)13-5-6/h3-5H,1-2H3,(H,16,17)
InChIKeyJWWAPDNBAUPTDG-UHFFFAOYSA-N
XLogP1.84
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.67
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-3-pyridinyl)-4-methoxy-1-methylpyrazole-5-carboxylic acid?
The IUPAC name of 3-(6-chloro-3-pyridinyl)-4-methoxy-1-methylpyrazole-5-carboxylic acid (CID 58188513) is 3-(6-chloro-3-pyridinyl)-4-methoxy-1-methylpyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(6-chloro-3-pyridinyl)-4-methoxy-1-methylpyrazole-5-carboxylic acid?
The canonical SMILES for 3-(6-chloro-3-pyridinyl)-4-methoxy-1-methylpyrazole-5-carboxylic acid is COc1c(-c2ccc(Cl)nc2)nn(C)c1C(=O)O.
What is the InChIKey of 3-(6-chloro-3-pyridinyl)-4-methoxy-1-methylpyrazole-5-carboxylic acid?
The InChIKey is JWWAPDNBAUPTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O3/c1-15-9(11(16)17)10(18-2)8(14-15)6-3-4-7(12)13-5-6/h3-5H,1-2H3,(H,16,17).
What are the key properties of 3-(6-chloro-3-pyridinyl)-4-methoxy-1-methylpyrazole-5-carboxylic acid?
3-(6-chloro-3-pyridinyl)-4-methoxy-1-methylpyrazole-5-carboxylic acid has a molecular weight of 267.67 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-3-pyridinyl)-4-methoxy-1-methylpyrazole-5-carboxylic acid is sourced from PubChem (CID 58188513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).