3-amino-4-(5-methyl-3-oxopyrazolidin-1-yl)benzoic acid

C11H13N3O3 — CID 84698468

IUPAC3-amino-4-(5-methyl-3-oxopyrazolidin-1-yl)benzoic acid
SMILESCC1CC(=O)NN1c1ccc(C(=O)O)cc1N
InChIInChI=1S/C11H13N3O3/c1-6-4-10(15)13-14(6)9-3-2-7(11(16)17)5-8(9)12/h2-3,5-6H,4,12H2,1H3,(H,13,15)(H,16,17)
InChIKeyDWCLWZPNVYFASG-UHFFFAOYSA-N
MW235.24 g/mol
LogP0.60
Rot. Bonds2

About 3-amino-4-(5-methyl-3-oxopyrazolidin-1-yl)benzoic acid

3-amino-4-(5-methyl-3-oxopyrazolidin-1-yl)benzoic acid (PubChem CID 84698468) has the molecular formula C11H13N3O3 and a molecular weight of 235.24 g/mol. Its IUPAC name is 3-amino-4-(5-methyl-3-oxopyrazolidin-1-yl)benzoic acid.

Molecular Properties

Compound Name3-amino-4-(5-methyl-3-oxopyrazolidin-1-yl)benzoic acid
PubChem CID84698468
Molecular FormulaC11H13N3O3
Molecular Weight235.24 g/mol
Exact Mass235.10
IUPAC Name3-amino-4-(5-methyl-3-oxopyrazolidin-1-yl)benzoic acid
SMILESCC1CC(=O)NN1c1ccc(C(=O)O)cc1N
InChIInChI=1S/C11H13N3O3/c1-6-4-10(15)13-14(6)9-3-2-7(11(16)17)5-8(9)12/h2-3,5-6H,4,12H2,1H3,(H,13,15)(H,16,17)
InChIKeyDWCLWZPNVYFASG-UHFFFAOYSA-N
XLogP0.60
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-acetylpiperazin-1-yl)-3-aminobenzoic acid
CID 54888081
3-amino-4-(3-methylazetidin-1-yl)benzoic acid
CID 79688779
3-amino-4-(4-methyl-2-oxo-1H-imidazol-3-yl)benzoic acid
CID 84696484
(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylic acid
CID 7129137
methyl 4-(5-methyl-3-oxopyrazolidin-1-yl)benzoate
CID 70433974
3-amino-4-(2-oxopiperidin-1-yl)benzoic acid
CID 63117149
1-acetyl-2-methyl-4-oxo-2,3-dihydroquinoline-6-carboxylic acid
CID 90293354
3-amino-4-[4-(2,5-dimethylphenyl)piperazin-1-yl]benzoic acid
CID 53214082
3-amino-4-(2-methylpiperidin-1-yl)sulfonylbenzoic acid
CID 81470807
3-amino-4-[3-(dimethylamino)pyrrolidin-1-yl]benzoic acid
CID 63174789
3-amino-4-[4-(cyclopropylmethyl)piperazin-1-yl]benzoic acid
CID 61443681
1-cyclopropyl-2-methyl-3,4-dihydro-2H-quinoxaline-6-carboxylic acid
CID 83840875

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(5-methyl-3-oxopyrazolidin-1-yl)benzoic acid?
The IUPAC name of 3-amino-4-(5-methyl-3-oxopyrazolidin-1-yl)benzoic acid (CID 84698468) is 3-amino-4-(5-methyl-3-oxopyrazolidin-1-yl)benzoic acid.
What is the SMILES notation for 3-amino-4-(5-methyl-3-oxopyrazolidin-1-yl)benzoic acid?
The canonical SMILES for 3-amino-4-(5-methyl-3-oxopyrazolidin-1-yl)benzoic acid is CC1CC(=O)NN1c1ccc(C(=O)O)cc1N.
What is the InChIKey of 3-amino-4-(5-methyl-3-oxopyrazolidin-1-yl)benzoic acid?
The InChIKey is DWCLWZPNVYFASG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3/c1-6-4-10(15)13-14(6)9-3-2-7(11(16)17)5-8(9)12/h2-3,5-6H,4,12H2,1H3,(H,13,15)(H,16,17).
What are the key properties of 3-amino-4-(5-methyl-3-oxopyrazolidin-1-yl)benzoic acid?
3-amino-4-(5-methyl-3-oxopyrazolidin-1-yl)benzoic acid has a molecular weight of 235.24 g/mol, XLogP of 0.60, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(5-methyl-3-oxopyrazolidin-1-yl)benzoic acid is sourced from PubChem (CID 84698468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).