5-(1-methoxyethyl)-1-pyridin-4-ylpyrazole-4-carboxylic acid

C12H13N3O3 — CID 170167757

IUPAC5-(1-methoxyethyl)-1-pyridin-4-ylpyrazole-4-carboxylic acid
SMILESCOC(C)c1c(C(=O)O)cnn1-c1ccncc1
InChIInChI=1S/C12H13N3O3/c1-8(18-2)11-10(12(16)17)7-14-15(11)9-3-5-13-6-4-9/h3-8H,1-2H3,(H,16,17)
InChIKeyBXOGAHLKZXFOBM-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.67
Rot. Bonds4

About 5-(1-methoxyethyl)-1-pyridin-4-ylpyrazole-4-carboxylic acid

5-(1-methoxyethyl)-1-pyridin-4-ylpyrazole-4-carboxylic acid (PubChem CID 170167757) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 5-(1-methoxyethyl)-1-pyridin-4-ylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(1-methoxyethyl)-1-pyridin-4-ylpyrazole-4-carboxylic acid
PubChem CID170167757
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name5-(1-methoxyethyl)-1-pyridin-4-ylpyrazole-4-carboxylic acid
SMILESCOC(C)c1c(C(=O)O)cnn1-c1ccncc1
InChIInChI=1S/C12H13N3O3/c1-8(18-2)11-10(12(16)17)7-14-15(11)9-3-5-13-6-4-9/h3-8H,1-2H3,(H,16,17)
InChIKeyBXOGAHLKZXFOBM-UHFFFAOYSA-N
XLogP1.67
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(1-methoxyethyl)-1-pyridin-4-ylpyrazole-4-carboxylic acid?
The IUPAC name of 5-(1-methoxyethyl)-1-pyridin-4-ylpyrazole-4-carboxylic acid (CID 170167757) is 5-(1-methoxyethyl)-1-pyridin-4-ylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-(1-methoxyethyl)-1-pyridin-4-ylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-(1-methoxyethyl)-1-pyridin-4-ylpyrazole-4-carboxylic acid is COC(C)c1c(C(=O)O)cnn1-c1ccncc1.
What is the InChIKey of 5-(1-methoxyethyl)-1-pyridin-4-ylpyrazole-4-carboxylic acid?
The InChIKey is BXOGAHLKZXFOBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-8(18-2)11-10(12(16)17)7-14-15(11)9-3-5-13-6-4-9/h3-8H,1-2H3,(H,16,17).
What are the key properties of 5-(1-methoxyethyl)-1-pyridin-4-ylpyrazole-4-carboxylic acid?
5-(1-methoxyethyl)-1-pyridin-4-ylpyrazole-4-carboxylic acid has a molecular weight of 247.25 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methoxyethyl)-1-pyridin-4-ylpyrazole-4-carboxylic acid is sourced from PubChem (CID 170167757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).