2-[(2,5-dimethylpyrazol-3-yl)amino]-4-fluorobenzoic acid

C12H12FN3O2 — CID 69278391

IUPAC2-[(2,5-dimethylpyrazol-3-yl)amino]-4-fluorobenzoic acid
SMILESCc1cc(Nc2cc(F)ccc2C(=O)O)n(C)n1
InChIInChI=1S/C12H12FN3O2/c1-7-5-11(16(2)15-7)14-10-6-8(13)3-4-9(10)12(17)18/h3-6,14H,1-2H3,(H,17,18)
InChIKeyWMKITCTXBAYXOZ-UHFFFAOYSA-N
MW249.25 g/mol
LogP2.31
Rot. Bonds3

About 2-[(2,5-dimethylpyrazol-3-yl)amino]-4-fluorobenzoic acid

2-[(2,5-dimethylpyrazol-3-yl)amino]-4-fluorobenzoic acid (PubChem CID 69278391) has the molecular formula C12H12FN3O2 and a molecular weight of 249.25 g/mol. Its IUPAC name is 2-[(2,5-dimethylpyrazol-3-yl)amino]-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-[(2,5-dimethylpyrazol-3-yl)amino]-4-fluorobenzoic acid
PubChem CID69278391
Molecular FormulaC12H12FN3O2
Molecular Weight249.25 g/mol
Exact Mass249.09
IUPAC Name2-[(2,5-dimethylpyrazol-3-yl)amino]-4-fluorobenzoic acid
SMILESCc1cc(Nc2cc(F)ccc2C(=O)O)n(C)n1
InChIInChI=1S/C12H12FN3O2/c1-7-5-11(16(2)15-7)14-10-6-8(13)3-4-9(10)12(17)18/h3-6,14H,1-2H3,(H,17,18)
InChIKeyWMKITCTXBAYXOZ-UHFFFAOYSA-N
XLogP2.31
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.25
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-((1-(3-Chlorophenyl)-3-methyl-1H-pyrazol-5-yl)amino)benzoic acid
CID 2727740
N-(1,3-Dimethyl-5-pyrazolyl)anthranilic acid
CID 615796
4-(5-Anilino-3-methylpyrazol-1-yl)benzoic acid
CID 2381081
2-{[3-methyl-1-(4-nitrophenyl)-1H-pyrazol-5-yl]amino}benzoic acid
CID 2727742
2-(5-Methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-ylamino)-benzoic acid
CID 743046
4-(5-Amino-3-methyl-pyrazol-1-YL)-benzoic acid hydrochloride
CID 16192567
4-(5-amino-3-methyl-1H-pyrazol-1-yl)benzoic acid
CID 780318
2-(5-amino-3-methyl-1H-pyrazol-1-yl)benzoic acid
CID 700538
5-Benzamido-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxylic acid
CID 168276657
2-(5-Anilino-3-methylpyrazol-1-yl)benzoic acid
CID 2381421
2-[(3-methyl-1-phenyl-1H-pyrazol-5-yl)amino]benzoic acid
CID 2727736
4-((1-methyl-1H-pyrazol-3-yl)amino)benzoic acid
CID 79779160

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethylpyrazol-3-yl)amino]-4-fluorobenzoic acid?
The IUPAC name of 2-[(2,5-dimethylpyrazol-3-yl)amino]-4-fluorobenzoic acid (CID 69278391) is 2-[(2,5-dimethylpyrazol-3-yl)amino]-4-fluorobenzoic acid.
What is the SMILES notation for 2-[(2,5-dimethylpyrazol-3-yl)amino]-4-fluorobenzoic acid?
The canonical SMILES for 2-[(2,5-dimethylpyrazol-3-yl)amino]-4-fluorobenzoic acid is Cc1cc(Nc2cc(F)ccc2C(=O)O)n(C)n1.
What is the InChIKey of 2-[(2,5-dimethylpyrazol-3-yl)amino]-4-fluorobenzoic acid?
The InChIKey is WMKITCTXBAYXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O2/c1-7-5-11(16(2)15-7)14-10-6-8(13)3-4-9(10)12(17)18/h3-6,14H,1-2H3,(H,17,18).
What are the key properties of 2-[(2,5-dimethylpyrazol-3-yl)amino]-4-fluorobenzoic acid?
2-[(2,5-dimethylpyrazol-3-yl)amino]-4-fluorobenzoic acid has a molecular weight of 249.25 g/mol, XLogP of 2.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethylpyrazol-3-yl)amino]-4-fluorobenzoic acid is sourced from PubChem (CID 69278391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).