5-[[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]amino]-2-fluorobenzoic acid

C17H13ClFN3O2 — CID 110452764

IUPAC5-[[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]amino]-2-fluorobenzoic acid
SMILESCc1cc(Nc2ccc(F)c(C(=O)O)c2)n(-c2cccc(Cl)c2)n1
InChIInChI=1S/C17H13ClFN3O2/c1-10-7-16(22(21-10)13-4-2-3-11(18)8-13)20-12-5-6-15(19)14(9-12)17(23)24/h2-9,20H,1H3,(H,23,24)
InChIKeyKWCXXONCIJRDLX-UHFFFAOYSA-N
MW345.76 g/mol
LogP4.42
Rot. Bonds4

About 5-[[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]amino]-2-fluorobenzoic acid

5-[[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]amino]-2-fluorobenzoic acid (PubChem CID 110452764) has the molecular formula C17H13ClFN3O2 and a molecular weight of 345.76 g/mol. Its IUPAC name is 5-[[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]amino]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]amino]-2-fluorobenzoic acid
PubChem CID110452764
Molecular FormulaC17H13ClFN3O2
Molecular Weight345.76 g/mol
Exact Mass345.07
IUPAC Name5-[[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]amino]-2-fluorobenzoic acid
SMILESCc1cc(Nc2ccc(F)c(C(=O)O)c2)n(-c2cccc(Cl)c2)n1
InChIInChI=1S/C17H13ClFN3O2/c1-10-7-16(22(21-10)13-4-2-3-11(18)8-13)20-12-5-6-15(19)14(9-12)17(23)24/h2-9,20H,1H3,(H,23,24)
InChIKeyKWCXXONCIJRDLX-UHFFFAOYSA-N
XLogP4.42
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.76
LogP ≤ 54.42
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
3-[(2E)-2-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylidene]hydrazinyl]benzoic acid
CID 9663711
4-(5-Anilino-3-methylpyrazol-1-yl)benzoic acid
CID 2381081
3-[[2-(3,5-Dimethylpyrazol-1-yl)-6-methylpyrimidin-4-yl]amino]-4-fluorobenzoic acid
CID 166636445
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
3-Cyclopropyl-1-(4-fluorophenyl)-6-oxo-6,7-dihydro-1H-pyrazolo[3,4-B]pyridine-4-carboxylic acid
CID 167735086
1-(4-Chlorophenyl)-3-cyclopropyl-6-oxo-6,7-dihydro-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 170916799
2-[[2-(2,6-Dichlorophenyl)-5-methylpyrazol-3-yl]amino]benzoic acid
CID 2727741
5-[5-Amino-3-tert-butyl-4-[(5-carboxy-2-chlorophenyl)diazenyl]pyrazol-1-yl]benzene-1,3-dicarboxylic acid
CID 135964677
CID 3307396
CID 3307396
2-[[3-(1,1,2,2,3,3,3-Heptafluoropropyl)-1-phenylpyrazol-5-yl]amino]benzoic acid
CID 101342302

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]amino]-2-fluorobenzoic acid?
The IUPAC name of 5-[[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]amino]-2-fluorobenzoic acid (CID 110452764) is 5-[[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]amino]-2-fluorobenzoic acid.
What is the SMILES notation for 5-[[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]amino]-2-fluorobenzoic acid?
The canonical SMILES for 5-[[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]amino]-2-fluorobenzoic acid is Cc1cc(Nc2ccc(F)c(C(=O)O)c2)n(-c2cccc(Cl)c2)n1.
What is the InChIKey of 5-[[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]amino]-2-fluorobenzoic acid?
The InChIKey is KWCXXONCIJRDLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFN3O2/c1-10-7-16(22(21-10)13-4-2-3-11(18)8-13)20-12-5-6-15(19)14(9-12)17(23)24/h2-9,20H,1H3,(H,23,24).
What are the key properties of 5-[[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]amino]-2-fluorobenzoic acid?
5-[[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]amino]-2-fluorobenzoic acid has a molecular weight of 345.76 g/mol, XLogP of 4.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]amino]-2-fluorobenzoic acid is sourced from PubChem (CID 110452764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).