2-[2-(4-cyano-2-ethyl-5-phenylpyrazol-3-yl)ethyl]benzoic acid

C21H19N3O2 — CID 46887470

IUPAC2-[2-(4-cyano-2-ethyl-5-phenylpyrazol-3-yl)ethyl]benzoic acid
SMILESCCn1nc(-c2ccccc2)c(C#N)c1CCc1ccccc1C(=O)O
InChIInChI=1S/C21H19N3O2/c1-2-24-19(13-12-15-8-6-7-11-17(15)21(25)26)18(14-22)20(23-24)16-9-4-3-5-10-16/h3-11H,2,12-13H2,1H3,(H,25,26)
InChIKeyNHVYRZLLACGXPG-UHFFFAOYSA-N
MW345.40 g/mol
LogP3.93
Rot. Bonds6

About 2-[2-(4-cyano-2-ethyl-5-phenylpyrazol-3-yl)ethyl]benzoic acid

2-[2-(4-cyano-2-ethyl-5-phenylpyrazol-3-yl)ethyl]benzoic acid (PubChem CID 46887470) has the molecular formula C21H19N3O2 and a molecular weight of 345.40 g/mol. Its IUPAC name is 2-[2-(4-cyano-2-ethyl-5-phenylpyrazol-3-yl)ethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-(4-cyano-2-ethyl-5-phenylpyrazol-3-yl)ethyl]benzoic acid
PubChem CID46887470
Molecular FormulaC21H19N3O2
Molecular Weight345.40 g/mol
Exact Mass345.15
IUPAC Name2-[2-(4-cyano-2-ethyl-5-phenylpyrazol-3-yl)ethyl]benzoic acid
SMILESCCn1nc(-c2ccccc2)c(C#N)c1CCc1ccccc1C(=O)O
InChIInChI=1S/C21H19N3O2/c1-2-24-19(13-12-15-8-6-7-11-17(15)21(25)26)18(14-22)20(23-24)16-9-4-3-5-10-16/h3-11H,2,12-13H2,1H3,(H,25,26)
InChIKeyNHVYRZLLACGXPG-UHFFFAOYSA-N
XLogP3.93
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-cyano-2-ethyl-5-phenylpyrazol-3-yl)ethyl]benzoic acid?
The IUPAC name of 2-[2-(4-cyano-2-ethyl-5-phenylpyrazol-3-yl)ethyl]benzoic acid (CID 46887470) is 2-[2-(4-cyano-2-ethyl-5-phenylpyrazol-3-yl)ethyl]benzoic acid.
What is the SMILES notation for 2-[2-(4-cyano-2-ethyl-5-phenylpyrazol-3-yl)ethyl]benzoic acid?
The canonical SMILES for 2-[2-(4-cyano-2-ethyl-5-phenylpyrazol-3-yl)ethyl]benzoic acid is CCn1nc(-c2ccccc2)c(C#N)c1CCc1ccccc1C(=O)O.
What is the InChIKey of 2-[2-(4-cyano-2-ethyl-5-phenylpyrazol-3-yl)ethyl]benzoic acid?
The InChIKey is NHVYRZLLACGXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2/c1-2-24-19(13-12-15-8-6-7-11-17(15)21(25)26)18(14-22)20(23-24)16-9-4-3-5-10-16/h3-11H,2,12-13H2,1H3,(H,25,26).
What are the key properties of 2-[2-(4-cyano-2-ethyl-5-phenylpyrazol-3-yl)ethyl]benzoic acid?
2-[2-(4-cyano-2-ethyl-5-phenylpyrazol-3-yl)ethyl]benzoic acid has a molecular weight of 345.40 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-cyano-2-ethyl-5-phenylpyrazol-3-yl)ethyl]benzoic acid is sourced from PubChem (CID 46887470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).