2-amino-5-[(3-ethyl-1-methylpyrazol-4-yl)amino]-4-fluorobenzoic acid

C13H15FN4O2 — CID 107464514

IUPAC2-amino-5-[(3-ethyl-1-methylpyrazol-4-yl)amino]-4-fluorobenzoic acid
SMILESCCc1nn(C)cc1Nc1cc(C(=O)O)c(N)cc1F
InChIInChI=1S/C13H15FN4O2/c1-3-10-12(6-18(2)17-10)16-11-4-7(13(19)20)9(15)5-8(11)14/h4-6,16H,3,15H2,1-2H3,(H,19,20)
InChIKeyXOHWJLLHZFJIHV-UHFFFAOYSA-N
MW278.29 g/mol
LogP2.15
Rot. Bonds4

About 2-amino-5-[(3-ethyl-1-methylpyrazol-4-yl)amino]-4-fluorobenzoic acid

2-amino-5-[(3-ethyl-1-methylpyrazol-4-yl)amino]-4-fluorobenzoic acid (PubChem CID 107464514) has the molecular formula C13H15FN4O2 and a molecular weight of 278.29 g/mol. Its IUPAC name is 2-amino-5-[(3-ethyl-1-methylpyrazol-4-yl)amino]-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-amino-5-[(3-ethyl-1-methylpyrazol-4-yl)amino]-4-fluorobenzoic acid
PubChem CID107464514
Molecular FormulaC13H15FN4O2
Molecular Weight278.29 g/mol
Exact Mass278.12
IUPAC Name2-amino-5-[(3-ethyl-1-methylpyrazol-4-yl)amino]-4-fluorobenzoic acid
SMILESCCc1nn(C)cc1Nc1cc(C(=O)O)c(N)cc1F
InChIInChI=1S/C13H15FN4O2/c1-3-10-12(6-18(2)17-10)16-11-4-7(13(19)20)9(15)5-8(11)14/h4-6,16H,3,15H2,1-2H3,(H,19,20)
InChIKeyXOHWJLLHZFJIHV-UHFFFAOYSA-N
XLogP2.15
TPSA93.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-amino-5-[(3-ethyl-1-methylpyrazol-4-yl)amino]-4-fluorobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-5-[(3-ethyl-1-methylpyrazol-4-yl)amino]-4-fluorobenzamide
CID 107464501
4-[(3-ethyl-1-methylpyrazol-4-yl)amino]-2,3-difluorobenzoic acid
CID 107463581
5-amino-3-chloro-2-[(3-ethyl-1-methylpyrazol-4-yl)amino]benzoic acid
CID 107464497
3-amino-2-[(3-ethyl-1-methylpyrazol-4-yl)amino]pyridine-4-carboxylic acid
CID 107464523
methyl 5-amino-2-[(3-ethyl-1-methylpyrazol-4-yl)amino]benzoate
CID 107464499
ethyl 5-amino-2-[(3-ethyl-1-methylpyrazol-4-yl)amino]benzoate
CID 107464500
5-[(3-ethyl-1-methylpyrazol-4-yl)amino]-2-nitrobenzoic acid
CID 107463417
2-amino-N-(3-ethyl-1-methylpyrazol-4-yl)-3-fluorobenzamide
CID 107463012
4-amino-3-[(3-ethyl-1-methylpyrazol-4-yl)amino]benzenesulfonamide
CID 107462094
methyl 3-amino-2-[(3-ethyl-1-methylpyrazol-4-yl)amino]benzoate
CID 107464519
4-(3-ethyl-1-methylpyrazol-4-yl)-2-fluorobenzoic acid
CID 66007874
2-amino-N-(3-ethyl-1-methylpyrazol-4-yl)-4-methoxybenzamide
CID 107463102

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[(3-ethyl-1-methylpyrazol-4-yl)amino]-4-fluorobenzoic acid?
The IUPAC name of 2-amino-5-[(3-ethyl-1-methylpyrazol-4-yl)amino]-4-fluorobenzoic acid (CID 107464514) is 2-amino-5-[(3-ethyl-1-methylpyrazol-4-yl)amino]-4-fluorobenzoic acid.
What is the SMILES notation for 2-amino-5-[(3-ethyl-1-methylpyrazol-4-yl)amino]-4-fluorobenzoic acid?
The canonical SMILES for 2-amino-5-[(3-ethyl-1-methylpyrazol-4-yl)amino]-4-fluorobenzoic acid is CCc1nn(C)cc1Nc1cc(C(=O)O)c(N)cc1F.
What is the InChIKey of 2-amino-5-[(3-ethyl-1-methylpyrazol-4-yl)amino]-4-fluorobenzoic acid?
The InChIKey is XOHWJLLHZFJIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4O2/c1-3-10-12(6-18(2)17-10)16-11-4-7(13(19)20)9(15)5-8(11)14/h4-6,16H,3,15H2,1-2H3,(H,19,20).
What are the key properties of 2-amino-5-[(3-ethyl-1-methylpyrazol-4-yl)amino]-4-fluorobenzoic acid?
2-amino-5-[(3-ethyl-1-methylpyrazol-4-yl)amino]-4-fluorobenzoic acid has a molecular weight of 278.29 g/mol, XLogP of 2.15, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[(3-ethyl-1-methylpyrazol-4-yl)amino]-4-fluorobenzoic acid is sourced from PubChem (CID 107464514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).