2-(3-aminophenyl)-3-oxo-1H-pyrazole-5-carboxylic acid

C10H9N3O3 — CID 22629850

IUPAC2-(3-aminophenyl)-3-oxo-1H-pyrazole-5-carboxylic acid
SMILESNc1cccc(-n2[nH]c(C(=O)O)cc2=O)c1
InChIInChI=1S/C10H9N3O3/c11-6-2-1-3-7(4-6)13-9(14)5-8(12-13)10(15)16/h1-5,12H,11H2,(H,15,16)
InChIKeyNOIKLDVREKXYMH-UHFFFAOYSA-N
MW219.20 g/mol
LogP0.45
Rot. Bonds2

About 2-(3-aminophenyl)-3-oxo-1H-pyrazole-5-carboxylic acid

2-(3-aminophenyl)-3-oxo-1H-pyrazole-5-carboxylic acid (PubChem CID 22629850) has the molecular formula C10H9N3O3 and a molecular weight of 219.20 g/mol. Its IUPAC name is 2-(3-aminophenyl)-3-oxo-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(3-aminophenyl)-3-oxo-1H-pyrazole-5-carboxylic acid
PubChem CID22629850
Molecular FormulaC10H9N3O3
Molecular Weight219.20 g/mol
Exact Mass219.06
IUPAC Name2-(3-aminophenyl)-3-oxo-1H-pyrazole-5-carboxylic acid
SMILESNc1cccc(-n2[nH]c(C(=O)O)cc2=O)c1
InChIInChI=1S/C10H9N3O3/c11-6-2-1-3-7(4-6)13-9(14)5-8(12-13)10(15)16/h1-5,12H,11H2,(H,15,16)
InChIKeyNOIKLDVREKXYMH-UHFFFAOYSA-N
XLogP0.45
TPSA101.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.20
LogP ≤ 50.45
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

N,N'-(1,3-Phenylene)dimaleamic acid
CID 744590
1-(4-chlorophenyl)-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxylic acid
CID 17609321
5-oxo-1-phenyl-2,5-dihydro-1H-pyrazole-3-carboxylic acid
CID 9167391
1-(4-Bromophenyl)-5-hydroxy-1H-pyrazole-3-carboxylic acid
CID 83558505
1-(3-Bromophenyl)-5-hydroxy-1H-pyrazole-3-carboxylic acid
CID 83558507
2-(3-methylphenyl)-3-oxo-1H-pyrazole-5-carboxylic acid
CID 20256962
ethyl 5-hydroxy-1-phenyl-1H-pyrazole-3-carboxylate
CID 4056539
1-(4-methylphenyl)-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxylic acid
CID 17609320
2-Butenoic acid, 4,4'-(1,3-phenylenediimino)bis(4-oxo-, (2Z,2'Z)-
CID 6436387
1-(2-chlorophenyl)-5-hydroxy-1H-Pyrazole-3-carboxylic acid
CID 20265312
1-(4-fluorophenyl)-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxylic acid
CID 21520729
2-(2-bromophenyl)-3-oxo-1H-pyrazole-5-carboxylic acid
CID 83558506

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminophenyl)-3-oxo-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 2-(3-aminophenyl)-3-oxo-1H-pyrazole-5-carboxylic acid (CID 22629850) is 2-(3-aminophenyl)-3-oxo-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 2-(3-aminophenyl)-3-oxo-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 2-(3-aminophenyl)-3-oxo-1H-pyrazole-5-carboxylic acid is Nc1cccc(-n2[nH]c(C(=O)O)cc2=O)c1.
What is the InChIKey of 2-(3-aminophenyl)-3-oxo-1H-pyrazole-5-carboxylic acid?
The InChIKey is NOIKLDVREKXYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O3/c11-6-2-1-3-7(4-6)13-9(14)5-8(12-13)10(15)16/h1-5,12H,11H2,(H,15,16).
What are the key properties of 2-(3-aminophenyl)-3-oxo-1H-pyrazole-5-carboxylic acid?
2-(3-aminophenyl)-3-oxo-1H-pyrazole-5-carboxylic acid has a molecular weight of 219.20 g/mol, XLogP of 0.45, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminophenyl)-3-oxo-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 22629850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).