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

C18H15FIN3O2 — CID 139878934

IUPAC4-(3,5-dimethylpyrazol-1-yl)-5-fluoro-2-(4-iodoanilino)benzoic acid
SMILESCc1cc(C)n(-c2cc(Nc3ccc(I)cc3)c(C(=O)O)cc2F)n1
InChIInChI=1S/C18H15FIN3O2/c1-10-7-11(2)23(22-10)17-9-16(14(18(24)25)8-15(17)19)21-13-5-3-12(20)4-6-13/h3-9,21H,1-2H3,(H,24,25)
InChIKeyPJHWIVNUMGBDAM-UHFFFAOYSA-N
MW451.24 g/mol
LogP4.67
Rot. Bonds4

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

4-(3,5-dimethylpyrazol-1-yl)-5-fluoro-2-(4-iodoanilino)benzoic acid (PubChem CID 139878934) has the molecular formula C18H15FIN3O2 and a molecular weight of 451.24 g/mol. Its IUPAC name is 4-(3,5-dimethylpyrazol-1-yl)-5-fluoro-2-(4-iodoanilino)benzoic acid.

Molecular Properties

Compound Name4-(3,5-dimethylpyrazol-1-yl)-5-fluoro-2-(4-iodoanilino)benzoic acid
PubChem CID139878934
Molecular FormulaC18H15FIN3O2
Molecular Weight451.24 g/mol
Exact Mass451.02
IUPAC Name4-(3,5-dimethylpyrazol-1-yl)-5-fluoro-2-(4-iodoanilino)benzoic acid
SMILESCc1cc(C)n(-c2cc(Nc3ccc(I)cc3)c(C(=O)O)cc2F)n1
InChIInChI=1S/C18H15FIN3O2/c1-10-7-11(2)23(22-10)17-9-16(14(18(24)25)8-15(17)19)21-13-5-3-12(20)4-6-13/h3-9,21H,1-2H3,(H,24,25)
InChIKeyPJHWIVNUMGBDAM-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

4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoic acid
CID 693206
4-(3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl)benzoic acid
CID 891860
4-(4,5,6,7-Tetrahydro-3,6,6-trimethyl-4-oxo-1H-indazol-1-yl)benzoic acid
CID 783121
4-(5-p-tolyl-3-(trifluoromethyl)-1H-pyrazol-1-yl)benzoic acid
CID 44427624
4-[5-(4-fluorophenyl)-1H-pyrazol-1-yl]benzoic acid
CID 16776414
2-(3,5-Dimethyl-1H-pyrazol-1-yl)benzoic acid
CID 2771849
4-amino-2-(2,5-dimethyl-1H-pyrrol-1-yl)benzoic acid
CID 63116048
4-[3-trifluoromethyl-5-(4-trifluoromethylphenyl)-1H-pyrazol-1-yl]-benzoic acid
CID 44427622
4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrazol-1-yl]benzoic acid
CID 4962425
4-(3,5-dimethyl-1H-pyrazol-1-yl)-3-fluorobenzoic acid
CID 28604629
2-[5-(2-Fluorophenyl)-3-isobutyl-1H-pyrazol-1-yl]benzoic acid
CID 139085149
Ethyl 2-acetylamino-5-[1-t-butyl-3-(4-fluorophenyl)-1h-pyrazol-5-yl]benzoate
CID 139267464

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylpyrazol-1-yl)-5-fluoro-2-(4-iodoanilino)benzoic acid?
The IUPAC name of 4-(3,5-dimethylpyrazol-1-yl)-5-fluoro-2-(4-iodoanilino)benzoic acid (CID 139878934) is 4-(3,5-dimethylpyrazol-1-yl)-5-fluoro-2-(4-iodoanilino)benzoic acid.
What is the SMILES notation for 4-(3,5-dimethylpyrazol-1-yl)-5-fluoro-2-(4-iodoanilino)benzoic acid?
The canonical SMILES for 4-(3,5-dimethylpyrazol-1-yl)-5-fluoro-2-(4-iodoanilino)benzoic acid is Cc1cc(C)n(-c2cc(Nc3ccc(I)cc3)c(C(=O)O)cc2F)n1.
What is the InChIKey of 4-(3,5-dimethylpyrazol-1-yl)-5-fluoro-2-(4-iodoanilino)benzoic acid?
The InChIKey is PJHWIVNUMGBDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FIN3O2/c1-10-7-11(2)23(22-10)17-9-16(14(18(24)25)8-15(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 4-(3,5-dimethylpyrazol-1-yl)-5-fluoro-2-(4-iodoanilino)benzoic acid?
4-(3,5-dimethylpyrazol-1-yl)-5-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 4-(3,5-dimethylpyrazol-1-yl)-5-fluoro-2-(4-iodoanilino)benzoic acid is sourced from PubChem (CID 139878934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).