4-[(3-ethyl-1-methylpyrazol-4-yl)amino]-2,3-difluorobenzoic acid

C13H13F2N3O2 — CID 107463581

IUPAC4-[(3-ethyl-1-methylpyrazol-4-yl)amino]-2,3-difluorobenzoic acid
SMILESCCc1nn(C)cc1Nc1ccc(C(=O)O)c(F)c1F
InChIInChI=1S/C13H13F2N3O2/c1-3-8-10(6-18(2)17-8)16-9-5-4-7(13(19)20)11(14)12(9)15/h4-6,16H,3H2,1-2H3,(H,19,20)
InChIKeyDMUBDXCDHWHHPM-UHFFFAOYSA-N
MW281.26 g/mol
LogP2.70
Rot. Bonds4

About 4-[(3-ethyl-1-methylpyrazol-4-yl)amino]-2,3-difluorobenzoic acid

4-[(3-ethyl-1-methylpyrazol-4-yl)amino]-2,3-difluorobenzoic acid (PubChem CID 107463581) has the molecular formula C13H13F2N3O2 and a molecular weight of 281.26 g/mol. Its IUPAC name is 4-[(3-ethyl-1-methylpyrazol-4-yl)amino]-2,3-difluorobenzoic acid.

Molecular Properties

Compound Name4-[(3-ethyl-1-methylpyrazol-4-yl)amino]-2,3-difluorobenzoic acid
PubChem CID107463581
Molecular FormulaC13H13F2N3O2
Molecular Weight281.26 g/mol
Exact Mass281.10
IUPAC Name4-[(3-ethyl-1-methylpyrazol-4-yl)amino]-2,3-difluorobenzoic acid
SMILESCCc1nn(C)cc1Nc1ccc(C(=O)O)c(F)c1F
InChIInChI=1S/C13H13F2N3O2/c1-3-8-10(6-18(2)17-8)16-9-5-4-7(13(19)20)11(14)12(9)15/h4-6,16H,3H2,1-2H3,(H,19,20)
InChIKeyDMUBDXCDHWHHPM-UHFFFAOYSA-N
XLogP2.70
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-5-[(3-ethyl-1-methylpyrazol-4-yl)amino]-4-fluorobenzoic acid
CID 107464514
3-amino-2-[(3-ethyl-1-methylpyrazol-4-yl)amino]pyridine-4-carboxylic acid
CID 107464523
2-amino-5-[(3-ethyl-1-methylpyrazol-4-yl)amino]-4-fluorobenzamide
CID 107464501
5-[(3-ethyl-1-methylpyrazol-4-yl)amino]-2-nitrobenzoic acid
CID 107463417
methyl 5-amino-2-[(3-ethyl-1-methylpyrazol-4-yl)amino]benzoate
CID 107464499
2-[2-[(3-ethyl-1-methylpyrazol-4-yl)amino]-2-oxoethyl]benzoic acid
CID 107462256
ethyl 5-amino-2-[(3-ethyl-1-methylpyrazol-4-yl)amino]benzoate
CID 107464500
5-amino-3-chloro-2-[(3-ethyl-1-methylpyrazol-4-yl)amino]benzoic acid
CID 107464497
4-(3-ethyl-1-methylpyrazol-4-yl)-2-fluorobenzoic acid
CID 66007874
N-(3-ethyl-1-methylpyrazol-4-yl)-4-fluoro-2-hydroxybenzamide
CID 103910077
2-[[(3-ethyl-1-methylpyrazol-4-yl)amino]methyl]pyridine-3-carboxylic acid
CID 114198834
4-[(1,3-dimethylpyrazol-4-yl)amino]-2,3-difluorobenzenecarbothioamide
CID 107935318

Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethyl-1-methylpyrazol-4-yl)amino]-2,3-difluorobenzoic acid?
The IUPAC name of 4-[(3-ethyl-1-methylpyrazol-4-yl)amino]-2,3-difluorobenzoic acid (CID 107463581) is 4-[(3-ethyl-1-methylpyrazol-4-yl)amino]-2,3-difluorobenzoic acid.
What is the SMILES notation for 4-[(3-ethyl-1-methylpyrazol-4-yl)amino]-2,3-difluorobenzoic acid?
The canonical SMILES for 4-[(3-ethyl-1-methylpyrazol-4-yl)amino]-2,3-difluorobenzoic acid is CCc1nn(C)cc1Nc1ccc(C(=O)O)c(F)c1F.
What is the InChIKey of 4-[(3-ethyl-1-methylpyrazol-4-yl)amino]-2,3-difluorobenzoic acid?
The InChIKey is DMUBDXCDHWHHPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2N3O2/c1-3-8-10(6-18(2)17-8)16-9-5-4-7(13(19)20)11(14)12(9)15/h4-6,16H,3H2,1-2H3,(H,19,20).
What are the key properties of 4-[(3-ethyl-1-methylpyrazol-4-yl)amino]-2,3-difluorobenzoic acid?
4-[(3-ethyl-1-methylpyrazol-4-yl)amino]-2,3-difluorobenzoic acid has a molecular weight of 281.26 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethyl-1-methylpyrazol-4-yl)amino]-2,3-difluorobenzoic acid is sourced from PubChem (CID 107463581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).