2-[(E)-2-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]ethenyl]quinoline-4-carboxylic acid

C24H18N4O2 — CID 9446895

IUPAC2-[(E)-2-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]ethenyl]quinoline-4-carboxylic acid
SMILESN#CCCn1cc(/C=C/c2cc(C(=O)O)c3ccccc3n2)c(-c2ccccc2)n1
InChIInChI=1S/C24H18N4O2/c25-13-6-14-28-16-18(23(27-28)17-7-2-1-3-8-17)11-12-19-15-21(24(29)30)20-9-4-5-10-22(20)26-19/h1-5,7-12,15-16H,6,14H2,(H,29,30)/b12-11+
InChIKeyXJCBFGZGYMHGMN-VAWYXSNFSA-N
MW394.43 g/mol
LogP4.88
Rot. Bonds6

About 2-[(E)-2-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]ethenyl]quinoline-4-carboxylic acid

2-[(E)-2-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]ethenyl]quinoline-4-carboxylic acid (PubChem CID 9446895) has the molecular formula C24H18N4O2 and a molecular weight of 394.43 g/mol. Its IUPAC name is 2-[(E)-2-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]ethenyl]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[(E)-2-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]ethenyl]quinoline-4-carboxylic acid
PubChem CID9446895
Molecular FormulaC24H18N4O2
Molecular Weight394.43 g/mol
Exact Mass394.14
IUPAC Name2-[(E)-2-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]ethenyl]quinoline-4-carboxylic acid
SMILESN#CCCn1cc(/C=C/c2cc(C(=O)O)c3ccccc3n2)c(-c2ccccc2)n1
InChIInChI=1S/C24H18N4O2/c25-13-6-14-28-16-18(23(27-28)17-7-2-1-3-8-17)11-12-19-15-21(24(29)30)20-9-4-5-10-22(20)26-19/h1-5,7-12,15-16H,6,14H2,(H,29,30)/b12-11+
InChIKeyXJCBFGZGYMHGMN-VAWYXSNFSA-N
XLogP4.88
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]ethenyl]quinoline-4-carboxylic acid?
The IUPAC name of 2-[(E)-2-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]ethenyl]quinoline-4-carboxylic acid (CID 9446895) is 2-[(E)-2-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]ethenyl]quinoline-4-carboxylic acid.
What is the SMILES notation for 2-[(E)-2-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]ethenyl]quinoline-4-carboxylic acid?
The canonical SMILES for 2-[(E)-2-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]ethenyl]quinoline-4-carboxylic acid is N#CCCn1cc(/C=C/c2cc(C(=O)O)c3ccccc3n2)c(-c2ccccc2)n1.
What is the InChIKey of 2-[(E)-2-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]ethenyl]quinoline-4-carboxylic acid?
The InChIKey is XJCBFGZGYMHGMN-VAWYXSNFSA-N. The full InChI is InChI=1S/C24H18N4O2/c25-13-6-14-28-16-18(23(27-28)17-7-2-1-3-8-17)11-12-19-15-21(24(29)30)20-9-4-5-10-22(20)26-19/h1-5,7-12,15-16H,6,14H2,(H,29,30)/b12-11+.
What are the key properties of 2-[(E)-2-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]ethenyl]quinoline-4-carboxylic acid?
2-[(E)-2-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]ethenyl]quinoline-4-carboxylic acid has a molecular weight of 394.43 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]ethenyl]quinoline-4-carboxylic acid is sourced from PubChem (CID 9446895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).