3-[3-(5-amino-3-methyl-1-phenylpyrazol-4-yl)-2,5-dioxopyrrolidin-1-yl]-4-methoxybenzoic acid

C22H20N4O5 — CID 52996793

IUPAC3-[3-(5-amino-3-methyl-1-phenylpyrazol-4-yl)-2,5-dioxopyrrolidin-1-yl]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1N1C(=O)CC(c2c(C)nn(-c3ccccc3)c2N)C1=O
InChIInChI=1S/C22H20N4O5/c1-12-19(20(23)26(24-12)14-6-4-3-5-7-14)15-11-18(27)25(21(15)28)16-10-13(22(29)30)8-9-17(16)31-2/h3-10,15H,11,23H2,1-2H3,(H,29,30)
InChIKeyGEICKLFFUQTSJA-UHFFFAOYSA-N
MW420.43 g/mol
LogP2.52
Rot. Bonds5

About 3-[3-(5-amino-3-methyl-1-phenylpyrazol-4-yl)-2,5-dioxopyrrolidin-1-yl]-4-methoxybenzoic acid

3-[3-(5-amino-3-methyl-1-phenylpyrazol-4-yl)-2,5-dioxopyrrolidin-1-yl]-4-methoxybenzoic acid (PubChem CID 52996793) has the molecular formula C22H20N4O5 and a molecular weight of 420.43 g/mol. Its IUPAC name is 3-[3-(5-amino-3-methyl-1-phenylpyrazol-4-yl)-2,5-dioxopyrrolidin-1-yl]-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-[3-(5-amino-3-methyl-1-phenylpyrazol-4-yl)-2,5-dioxopyrrolidin-1-yl]-4-methoxybenzoic acid
PubChem CID52996793
Molecular FormulaC22H20N4O5
Molecular Weight420.43 g/mol
Exact Mass420.14
IUPAC Name3-[3-(5-amino-3-methyl-1-phenylpyrazol-4-yl)-2,5-dioxopyrrolidin-1-yl]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1N1C(=O)CC(c2c(C)nn(-c3ccccc3)c2N)C1=O
InChIInChI=1S/C22H20N4O5/c1-12-19(20(23)26(24-12)14-6-4-3-5-7-14)15-11-18(27)25(21(15)28)16-10-13(22(29)30)8-9-17(16)31-2/h3-10,15H,11,23H2,1-2H3,(H,29,30)
InChIKeyGEICKLFFUQTSJA-UHFFFAOYSA-N
XLogP2.52
TPSA127.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-(5-amino-3-methyl-1-pyridin-2-ylpyrazol-4-yl)-1-(3,5-dimethoxyphenyl)pyrrolidine-2,5-dione
CID 95391005
(3S)-3-(5-amino-1,3-dimethylpyrazol-4-yl)-1-phenylpyrrolidine-2,5-dione
CID 95391546
3-(2,5-dioxopyrrolidin-1-yl)-4-methoxybenzoic acid
CID 63743437
3-(5-amino-3-methyl-1-pyridin-2-ylpyrazol-4-yl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
CID 56762027
(3R)-3-(5-amino-3-methyl-1-pyridin-2-ylpyrazol-4-yl)-1-(3,4-difluorophenyl)pyrrolidine-2,5-dione
CID 98234939
1-(2,5-dimethoxyphenyl)-3-(4-phenylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 3729955
3-(3,5-dimethylpyrazol-1-yl)-4-methoxybenzoic acid
CID 71308083
3,4-dimethoxy-N'-[(3R)-1-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]benzohydrazide
CID 2119915
3-amino-1-(2,5-dimethoxyphenyl)pyrrolidine-2,5-dione
CID 82159648
4-methoxy-3-(3-methyl-1,2,4-triazol-1-yl)benzoic acid
CID 82513143
1-(5-amino-2-methoxyphenyl)-3,5-dimethylpyrazole-4-carboxylic acid
CID 82514238
1-(5-carbamoyl-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 50873701

Frequently Asked Questions

What is the IUPAC name of 3-[3-(5-amino-3-methyl-1-phenylpyrazol-4-yl)-2,5-dioxopyrrolidin-1-yl]-4-methoxybenzoic acid?
The IUPAC name of 3-[3-(5-amino-3-methyl-1-phenylpyrazol-4-yl)-2,5-dioxopyrrolidin-1-yl]-4-methoxybenzoic acid (CID 52996793) is 3-[3-(5-amino-3-methyl-1-phenylpyrazol-4-yl)-2,5-dioxopyrrolidin-1-yl]-4-methoxybenzoic acid.
What is the SMILES notation for 3-[3-(5-amino-3-methyl-1-phenylpyrazol-4-yl)-2,5-dioxopyrrolidin-1-yl]-4-methoxybenzoic acid?
The canonical SMILES for 3-[3-(5-amino-3-methyl-1-phenylpyrazol-4-yl)-2,5-dioxopyrrolidin-1-yl]-4-methoxybenzoic acid is COc1ccc(C(=O)O)cc1N1C(=O)CC(c2c(C)nn(-c3ccccc3)c2N)C1=O.
What is the InChIKey of 3-[3-(5-amino-3-methyl-1-phenylpyrazol-4-yl)-2,5-dioxopyrrolidin-1-yl]-4-methoxybenzoic acid?
The InChIKey is GEICKLFFUQTSJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O5/c1-12-19(20(23)26(24-12)14-6-4-3-5-7-14)15-11-18(27)25(21(15)28)16-10-13(22(29)30)8-9-17(16)31-2/h3-10,15H,11,23H2,1-2H3,(H,29,30).
What are the key properties of 3-[3-(5-amino-3-methyl-1-phenylpyrazol-4-yl)-2,5-dioxopyrrolidin-1-yl]-4-methoxybenzoic acid?
3-[3-(5-amino-3-methyl-1-phenylpyrazol-4-yl)-2,5-dioxopyrrolidin-1-yl]-4-methoxybenzoic acid has a molecular weight of 420.43 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(5-amino-3-methyl-1-phenylpyrazol-4-yl)-2,5-dioxopyrrolidin-1-yl]-4-methoxybenzoic acid is sourced from PubChem (CID 52996793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).