5-(3,5-dimethylpyrazol-1-yl)-4-fluoro-2-(4-iodoanilino)benzoic acid

C18H15FIN3O2 — CID 139878829

IUPAC5-(3,5-dimethylpyrazol-1-yl)-4-fluoro-2-(4-iodoanilino)benzoic acid
SMILESCc1cc(C)n(-c2cc(C(=O)O)c(Nc3ccc(I)cc3)cc2F)n1
InChIInChI=1S/C18H15FIN3O2/c1-10-7-11(2)23(22-10)17-8-14(18(24)25)16(9-15(17)19)21-13-5-3-12(20)4-6-13/h3-9,21H,1-2H3,(H,24,25)
InChIKeyXKSZVBFMTHBMHT-UHFFFAOYSA-N
MW451.24 g/mol
LogP4.67
Rot. Bonds4

About 5-(3,5-dimethylpyrazol-1-yl)-4-fluoro-2-(4-iodoanilino)benzoic acid

5-(3,5-dimethylpyrazol-1-yl)-4-fluoro-2-(4-iodoanilino)benzoic acid (PubChem CID 139878829) has the molecular formula C18H15FIN3O2 and a molecular weight of 451.24 g/mol. Its IUPAC name is 5-(3,5-dimethylpyrazol-1-yl)-4-fluoro-2-(4-iodoanilino)benzoic acid.

Molecular Properties

Compound Name5-(3,5-dimethylpyrazol-1-yl)-4-fluoro-2-(4-iodoanilino)benzoic acid
PubChem CID139878829
Molecular FormulaC18H15FIN3O2
Molecular Weight451.24 g/mol
Exact Mass451.02
IUPAC Name5-(3,5-dimethylpyrazol-1-yl)-4-fluoro-2-(4-iodoanilino)benzoic acid
SMILESCc1cc(C)n(-c2cc(C(=O)O)c(Nc3ccc(I)cc3)cc2F)n1
InChIInChI=1S/C18H15FIN3O2/c1-10-7-11(2)23(22-10)17-8-14(18(24)25)16(9-15(17)19)21-13-5-3-12(20)4-6-13/h3-9,21H,1-2H3,(H,24,25)
InChIKeyXKSZVBFMTHBMHT-UHFFFAOYSA-N
XLogP4.67
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.24
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3,5-Dimethyl-1H-pyrazol-1-yl)benzoic acid
CID 612274
5-methyl-1,3-diphenyl-1H-pyrazole-4-carboxylic acid
CID 673680
1-(4-fluorophenyl)-5-phenyl-1H-pyrazole-3-carboxylic acid
CID 1477271
1-(3-Methylphenyl)-5-Phenyl-1h-Pyrazole-3-Carboxylic Acid
CID 869081
3-Methyl-1,5-diphenyl-1H-pyrazole-4-carboxylic acid
CID 775692
2-(3-(1-phenyl-1H-pyrazol-3-yl)propanamido)benzoicacid
CID 46890163
4-Methyl-3-[(1-phenyl-5-propylpyrazole-4-carbonyl)amino]benzoic acid
CID 118725460
1-(2-Carboxyphenyl)-5-phenylpyrazole-3-carboxylic acid
CID 3239291
1-(2-methylphenyl)-5-phenyl-1H-pyrazole-3-carboxylic acid
CID 3269943
2-({4-[3,5-di(trifluoromethyl)-1H-pyrazol-1-yl]anilino}carbonyl)benzoic acid
CID 2740833
2-amino-5-[5-methyl-4-(1-oxobutyl)-1H-pyrazol-1-yl]Benzoic acid
CID 89103755
2-(3,5-Dimethyl-1H-pyrazol-1-yl)benzoic acid
CID 2771849

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dimethylpyrazol-1-yl)-4-fluoro-2-(4-iodoanilino)benzoic acid?
The IUPAC name of 5-(3,5-dimethylpyrazol-1-yl)-4-fluoro-2-(4-iodoanilino)benzoic acid (CID 139878829) is 5-(3,5-dimethylpyrazol-1-yl)-4-fluoro-2-(4-iodoanilino)benzoic acid.
What is the SMILES notation for 5-(3,5-dimethylpyrazol-1-yl)-4-fluoro-2-(4-iodoanilino)benzoic acid?
The canonical SMILES for 5-(3,5-dimethylpyrazol-1-yl)-4-fluoro-2-(4-iodoanilino)benzoic acid is Cc1cc(C)n(-c2cc(C(=O)O)c(Nc3ccc(I)cc3)cc2F)n1.
What is the InChIKey of 5-(3,5-dimethylpyrazol-1-yl)-4-fluoro-2-(4-iodoanilino)benzoic acid?
The InChIKey is XKSZVBFMTHBMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FIN3O2/c1-10-7-11(2)23(22-10)17-8-14(18(24)25)16(9-15(17)19)21-13-5-3-12(20)4-6-13/h3-9,21H,1-2H3,(H,24,25).
What are the key properties of 5-(3,5-dimethylpyrazol-1-yl)-4-fluoro-2-(4-iodoanilino)benzoic acid?
5-(3,5-dimethylpyrazol-1-yl)-4-fluoro-2-(4-iodoanilino)benzoic acid has a molecular weight of 451.24 g/mol, XLogP of 4.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dimethylpyrazol-1-yl)-4-fluoro-2-(4-iodoanilino)benzoic acid is sourced from PubChem (CID 139878829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).