1-(2-cyanoethyl)-3-phenylpyrazole-4-carboxylic acid

C13H11N3O2 — CID 2333905

IUPAC1-(2-cyanoethyl)-3-phenylpyrazole-4-carboxylic acid
SMILESN#CCCn1cc(C(=O)O)c(-c2ccccc2)n1
InChIInChI=1S/C13H11N3O2/c14-7-4-8-16-9-11(13(17)18)12(15-16)10-5-2-1-3-6-10/h1-3,5-6,9H,4,8H2,(H,17,18)
InChIKeyPDWZXCLMFFGMKJ-UHFFFAOYSA-N
MW241.25 g/mol
LogP2.16
Rot. Bonds4

About 1-(2-cyanoethyl)-3-phenylpyrazole-4-carboxylic acid

1-(2-cyanoethyl)-3-phenylpyrazole-4-carboxylic acid (PubChem CID 2333905) has the molecular formula C13H11N3O2 and a molecular weight of 241.25 g/mol. Its IUPAC name is 1-(2-cyanoethyl)-3-phenylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-cyanoethyl)-3-phenylpyrazole-4-carboxylic acid
PubChem CID2333905
Molecular FormulaC13H11N3O2
Molecular Weight241.25 g/mol
Exact Mass241.09
IUPAC Name1-(2-cyanoethyl)-3-phenylpyrazole-4-carboxylic acid
SMILESN#CCCn1cc(C(=O)O)c(-c2ccccc2)n1
InChIInChI=1S/C13H11N3O2/c14-7-4-8-16-9-11(13(17)18)12(15-16)10-5-2-1-3-6-10/h1-3,5-6,9H,4,8H2,(H,17,18)
InChIKeyPDWZXCLMFFGMKJ-UHFFFAOYSA-N
XLogP2.16
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanoethyl)-3-phenylpyrazole-4-carboxylic acid?
The IUPAC name of 1-(2-cyanoethyl)-3-phenylpyrazole-4-carboxylic acid (CID 2333905) is 1-(2-cyanoethyl)-3-phenylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(2-cyanoethyl)-3-phenylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-(2-cyanoethyl)-3-phenylpyrazole-4-carboxylic acid is N#CCCn1cc(C(=O)O)c(-c2ccccc2)n1.
What is the InChIKey of 1-(2-cyanoethyl)-3-phenylpyrazole-4-carboxylic acid?
The InChIKey is PDWZXCLMFFGMKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2/c14-7-4-8-16-9-11(13(17)18)12(15-16)10-5-2-1-3-6-10/h1-3,5-6,9H,4,8H2,(H,17,18).
What are the key properties of 1-(2-cyanoethyl)-3-phenylpyrazole-4-carboxylic acid?
1-(2-cyanoethyl)-3-phenylpyrazole-4-carboxylic acid has a molecular weight of 241.25 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanoethyl)-3-phenylpyrazole-4-carboxylic acid is sourced from PubChem (CID 2333905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).