1-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-5-phenylpyrazole-3-carboxylic acid

C22H18N4O5 — CID 168557829

IUPAC1-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-5-phenylpyrazole-3-carboxylic acid
SMILESO=C(O)c1cc(-c2ccccc2)n(-c2ccc(NC3=CC(=O)N(CCO)C3=O)cc2)n1
InChIInChI=1S/C22H18N4O5/c27-11-10-25-20(28)13-17(21(25)29)23-15-6-8-16(9-7-15)26-19(12-18(24-26)22(30)31)14-4-2-1-3-5-14/h1-9,12-13,23,27H,10-11H2,(H,30,31)
InChIKeyIENYJXPSBDBPPV-UHFFFAOYSA-N
MW418.41 g/mol
LogP1.89
Rot. Bonds7

About 1-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-5-phenylpyrazole-3-carboxylic acid

1-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-5-phenylpyrazole-3-carboxylic acid (PubChem CID 168557829) has the molecular formula C22H18N4O5 and a molecular weight of 418.41 g/mol. Its IUPAC name is 1-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-5-phenylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-5-phenylpyrazole-3-carboxylic acid
PubChem CID168557829
Molecular FormulaC22H18N4O5
Molecular Weight418.41 g/mol
Exact Mass418.13
IUPAC Name1-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-5-phenylpyrazole-3-carboxylic acid
SMILESO=C(O)c1cc(-c2ccccc2)n(-c2ccc(NC3=CC(=O)N(CCO)C3=O)cc2)n1
InChIInChI=1S/C22H18N4O5/c27-11-10-25-20(28)13-17(21(25)29)23-15-6-8-16(9-7-15)26-19(12-18(24-26)22(30)31)14-4-2-1-3-5-14/h1-9,12-13,23,27H,10-11H2,(H,30,31)
InChIKeyIENYJXPSBDBPPV-UHFFFAOYSA-N
XLogP1.89
TPSA124.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-(2-hydroxyethyl)-3-[4-(1-phenylethenyl)anilino]pyrrole-2,5-dione
CID 168557531
1-(2-hydroxyethyl)-3-[4-(4-methylphenyl)anilino]pyrrole-2,5-dione
CID 168559346
1-(4-methylphenyl)-5-phenylpyrazole-3-carboxylic acid
CID 750183
1-(2-hydroxyethyl)-3-(4-sulfanylanilino)pyrrole-2,5-dione
CID 168556665
4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-N-(2-phenylethyl)benzamide
CID 168560843
4-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenoxy]benzoic acid
CID 168557232
2-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-3H-benzimidazole-5-carboxylic acid
CID 168560390
3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559183
1-(2-hydroxyethyl)-3-[3-(2-phenyl-1,3-thiazol-4-yl)anilino]pyrrole-2,5-dione
CID 168557915
1-(2-hydroxyethyl)-3-[4-(2-methyltetrazol-5-yl)anilino]pyrrole-2,5-dione
CID 168560200
ethyl 1-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-5-methylpyrazole-4-carboxylate
CID 168559674
methyl 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
CID 168555977

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-5-phenylpyrazole-3-carboxylic acid?
The IUPAC name of 1-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-5-phenylpyrazole-3-carboxylic acid (CID 168557829) is 1-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-5-phenylpyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-5-phenylpyrazole-3-carboxylic acid?
The canonical SMILES for 1-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-5-phenylpyrazole-3-carboxylic acid is O=C(O)c1cc(-c2ccccc2)n(-c2ccc(NC3=CC(=O)N(CCO)C3=O)cc2)n1.
What is the InChIKey of 1-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-5-phenylpyrazole-3-carboxylic acid?
The InChIKey is IENYJXPSBDBPPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O5/c27-11-10-25-20(28)13-17(21(25)29)23-15-6-8-16(9-7-15)26-19(12-18(24-26)22(30)31)14-4-2-1-3-5-14/h1-9,12-13,23,27H,10-11H2,(H,30,31).
What are the key properties of 1-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-5-phenylpyrazole-3-carboxylic acid?
1-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-5-phenylpyrazole-3-carboxylic acid has a molecular weight of 418.41 g/mol, XLogP of 1.89, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-5-phenylpyrazole-3-carboxylic acid is sourced from PubChem (CID 168557829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).