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

C21H17N3O2 — CID 46887124

IUPAC2-[(E)-2-(4-cyano-2-ethyl-5-phenylpyrazol-3-yl)ethenyl]benzoic acid
SMILESCCn1nc(-c2ccccc2)c(C#N)c1/C=C/c1ccccc1C(=O)O
InChIInChI=1S/C21H17N3O2/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/h3-13H,2H2,1H3,(H,25,26)/b13-12+
InChIKeyNRCHWENPSUKJDV-OUKQBFOZSA-N
MW343.39 g/mol
LogP4.31
Rot. Bonds5

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

2-[(E)-2-(4-cyano-2-ethyl-5-phenylpyrazol-3-yl)ethenyl]benzoic acid (PubChem CID 46887124) has the molecular formula C21H17N3O2 and a molecular weight of 343.39 g/mol. Its IUPAC name is 2-[(E)-2-(4-cyano-2-ethyl-5-phenylpyrazol-3-yl)ethenyl]benzoic acid.

Molecular Properties

Compound Name2-[(E)-2-(4-cyano-2-ethyl-5-phenylpyrazol-3-yl)ethenyl]benzoic acid
PubChem CID46887124
Molecular FormulaC21H17N3O2
Molecular Weight343.39 g/mol
Exact Mass343.13
IUPAC Name2-[(E)-2-(4-cyano-2-ethyl-5-phenylpyrazol-3-yl)ethenyl]benzoic acid
SMILESCCn1nc(-c2ccccc2)c(C#N)c1/C=C/c1ccccc1C(=O)O
InChIInChI=1S/C21H17N3O2/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/h3-13H,2H2,1H3,(H,25,26)/b13-12+
InChIKeyNRCHWENPSUKJDV-OUKQBFOZSA-N
XLogP4.31
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(4-cyano-2-ethyl-5-phenylpyrazol-3-yl)ethenyl]benzoic acid?
The IUPAC name of 2-[(E)-2-(4-cyano-2-ethyl-5-phenylpyrazol-3-yl)ethenyl]benzoic acid (CID 46887124) is 2-[(E)-2-(4-cyano-2-ethyl-5-phenylpyrazol-3-yl)ethenyl]benzoic acid.
What is the SMILES notation for 2-[(E)-2-(4-cyano-2-ethyl-5-phenylpyrazol-3-yl)ethenyl]benzoic acid?
The canonical SMILES for 2-[(E)-2-(4-cyano-2-ethyl-5-phenylpyrazol-3-yl)ethenyl]benzoic acid is CCn1nc(-c2ccccc2)c(C#N)c1/C=C/c1ccccc1C(=O)O.
What is the InChIKey of 2-[(E)-2-(4-cyano-2-ethyl-5-phenylpyrazol-3-yl)ethenyl]benzoic acid?
The InChIKey is NRCHWENPSUKJDV-OUKQBFOZSA-N. The full InChI is InChI=1S/C21H17N3O2/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/h3-13H,2H2,1H3,(H,25,26)/b13-12+.
What are the key properties of 2-[(E)-2-(4-cyano-2-ethyl-5-phenylpyrazol-3-yl)ethenyl]benzoic acid?
2-[(E)-2-(4-cyano-2-ethyl-5-phenylpyrazol-3-yl)ethenyl]benzoic acid has a molecular weight of 343.39 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(4-cyano-2-ethyl-5-phenylpyrazol-3-yl)ethenyl]benzoic acid is sourced from PubChem (CID 46887124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).