1-(cyanomethyl)-3-pyridin-4-ylpyrazole-5-carboxylic acid

C11H8N4O2 — CID 121210878

IUPAC1-(cyanomethyl)-3-pyridin-4-ylpyrazole-5-carboxylic acid
SMILESN#CCn1nc(-c2ccncc2)cc1C(=O)O
InChIInChI=1S/C11H8N4O2/c12-3-6-15-10(11(16)17)7-9(14-15)8-1-4-13-5-2-8/h1-2,4-5,7H,6H2,(H,16,17)
InChIKeyGOKIQFYEAYJWRE-UHFFFAOYSA-N
MW228.21 g/mol
LogP1.17
Rot. Bonds3

About 1-(cyanomethyl)-3-pyridin-4-ylpyrazole-5-carboxylic acid

1-(cyanomethyl)-3-pyridin-4-ylpyrazole-5-carboxylic acid (PubChem CID 121210878) has the molecular formula C11H8N4O2 and a molecular weight of 228.21 g/mol. Its IUPAC name is 1-(cyanomethyl)-3-pyridin-4-ylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(cyanomethyl)-3-pyridin-4-ylpyrazole-5-carboxylic acid
PubChem CID121210878
Molecular FormulaC11H8N4O2
Molecular Weight228.21 g/mol
Exact Mass228.06
IUPAC Name1-(cyanomethyl)-3-pyridin-4-ylpyrazole-5-carboxylic acid
SMILESN#CCn1nc(-c2ccncc2)cc1C(=O)O
InChIInChI=1S/C11H8N4O2/c12-3-6-15-10(11(16)17)7-9(14-15)8-1-4-13-5-2-8/h1-2,4-5,7H,6H2,(H,16,17)
InChIKeyGOKIQFYEAYJWRE-UHFFFAOYSA-N
XLogP1.17
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.21
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(cyanomethyl)-3-pyridin-4-ylpyrazole-5-carboxylic acid?
The IUPAC name of 1-(cyanomethyl)-3-pyridin-4-ylpyrazole-5-carboxylic acid (CID 121210878) is 1-(cyanomethyl)-3-pyridin-4-ylpyrazole-5-carboxylic acid.
What is the SMILES notation for 1-(cyanomethyl)-3-pyridin-4-ylpyrazole-5-carboxylic acid?
The canonical SMILES for 1-(cyanomethyl)-3-pyridin-4-ylpyrazole-5-carboxylic acid is N#CCn1nc(-c2ccncc2)cc1C(=O)O.
What is the InChIKey of 1-(cyanomethyl)-3-pyridin-4-ylpyrazole-5-carboxylic acid?
The InChIKey is GOKIQFYEAYJWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4O2/c12-3-6-15-10(11(16)17)7-9(14-15)8-1-4-13-5-2-8/h1-2,4-5,7H,6H2,(H,16,17).
What are the key properties of 1-(cyanomethyl)-3-pyridin-4-ylpyrazole-5-carboxylic acid?
1-(cyanomethyl)-3-pyridin-4-ylpyrazole-5-carboxylic acid has a molecular weight of 228.21 g/mol, XLogP of 1.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyanomethyl)-3-pyridin-4-ylpyrazole-5-carboxylic acid is sourced from PubChem (CID 121210878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).