4-[4-(anilinomethyl)-3-(2-fluoro-4-methoxyphenyl)pyrazol-1-yl]benzoic acid

C24H20FN3O3 — CID 155809045

IUPAC4-[4-(anilinomethyl)-3-(2-fluoro-4-methoxyphenyl)pyrazol-1-yl]benzoic acid
SMILESCOc1ccc(-c2nn(-c3ccc(C(=O)O)cc3)cc2CNc2ccccc2)c(F)c1
InChIInChI=1S/C24H20FN3O3/c1-31-20-11-12-21(22(25)13-20)23-17(14-26-18-5-3-2-4-6-18)15-28(27-23)19-9-7-16(8-10-19)24(29)30/h2-13,15,26H,14H2,1H3,(H,29,30)
InChIKeyDBPHAIAGAFRWCQ-UHFFFAOYSA-N
MW417.44 g/mol
LogP5.00
Rot. Bonds7

About 4-[4-(anilinomethyl)-3-(2-fluoro-4-methoxyphenyl)pyrazol-1-yl]benzoic acid

4-[4-(anilinomethyl)-3-(2-fluoro-4-methoxyphenyl)pyrazol-1-yl]benzoic acid (PubChem CID 155809045) has the molecular formula C24H20FN3O3 and a molecular weight of 417.44 g/mol. Its IUPAC name is 4-[4-(anilinomethyl)-3-(2-fluoro-4-methoxyphenyl)pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-(anilinomethyl)-3-(2-fluoro-4-methoxyphenyl)pyrazol-1-yl]benzoic acid
PubChem CID155809045
Molecular FormulaC24H20FN3O3
Molecular Weight417.44 g/mol
Exact Mass417.15
IUPAC Name4-[4-(anilinomethyl)-3-(2-fluoro-4-methoxyphenyl)pyrazol-1-yl]benzoic acid
SMILESCOc1ccc(-c2nn(-c3ccc(C(=O)O)cc3)cc2CNc2ccccc2)c(F)c1
InChIInChI=1S/C24H20FN3O3/c1-31-20-11-12-21(22(25)13-20)23-17(14-26-18-5-3-2-4-6-18)15-28(27-23)19-9-7-16(8-10-19)24(29)30/h2-13,15,26H,14H2,1H3,(H,29,30)
InChIKeyDBPHAIAGAFRWCQ-UHFFFAOYSA-N
XLogP5.00
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-methoxyphenyl)-1-phenyl-1H-pyrazole-4-carboxylic acid
CID 2377173
3-(3-Amino-4-methoxyphenyl)-1-phenylpyrazole-4-carboxylic acid
CID 1087054
3-(4-Methoxyphenyl)-1-phenyl-1H-pyrazole-4-carboxylic acid
CID 788035
3-(4-(1-(3,5-bis(4-(trifluoromethoxy)phenyl)-1H-pyrazol-1-yl)ethyl)benzamido)propanoic acid
CID 10461326
3-(4-((3,5-bis(4-(trifluoromethoxy)phenyl)-1H-pyrazol-1-yl)methyl)benzamido)propanoic acid
CID 10483611
3-(3-((3,5-bis(4-(trifluoromethoxy)phenyl)-1H-pyrazol-1-yl)methyl)benzamido)propanoic acid
CID 53316573
ethyl 4-oxo-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-1H-quinoline-3-carboxylate
CID 67617317
3-(4-methoxyphenyl)-N-[(4-methylphenyl)carbamothioyl]-1-phenylpyrazole-4-carboxamide
CID 72707852
3-[1-[4-(2-Fluoro-5-methoxyphenyl)phenyl]triazol-4-yl]benzoic acid
CID 156834055
3-[1-[4-(3-Methoxyphenyl)phenyl]triazol-4-yl]benzoic acid
CID 156834056
2-[3-(4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]acetic acid
CID 3646870
methyl 3-(4-methoxyphenyl)-1-phenyl-1H-pyrazole-4-carboxylate
CID 740223

Frequently Asked Questions

What is the IUPAC name of 4-[4-(anilinomethyl)-3-(2-fluoro-4-methoxyphenyl)pyrazol-1-yl]benzoic acid?
The IUPAC name of 4-[4-(anilinomethyl)-3-(2-fluoro-4-methoxyphenyl)pyrazol-1-yl]benzoic acid (CID 155809045) is 4-[4-(anilinomethyl)-3-(2-fluoro-4-methoxyphenyl)pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-(anilinomethyl)-3-(2-fluoro-4-methoxyphenyl)pyrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[4-(anilinomethyl)-3-(2-fluoro-4-methoxyphenyl)pyrazol-1-yl]benzoic acid is COc1ccc(-c2nn(-c3ccc(C(=O)O)cc3)cc2CNc2ccccc2)c(F)c1.
What is the InChIKey of 4-[4-(anilinomethyl)-3-(2-fluoro-4-methoxyphenyl)pyrazol-1-yl]benzoic acid?
The InChIKey is DBPHAIAGAFRWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3O3/c1-31-20-11-12-21(22(25)13-20)23-17(14-26-18-5-3-2-4-6-18)15-28(27-23)19-9-7-16(8-10-19)24(29)30/h2-13,15,26H,14H2,1H3,(H,29,30).
What are the key properties of 4-[4-(anilinomethyl)-3-(2-fluoro-4-methoxyphenyl)pyrazol-1-yl]benzoic acid?
4-[4-(anilinomethyl)-3-(2-fluoro-4-methoxyphenyl)pyrazol-1-yl]benzoic acid has a molecular weight of 417.44 g/mol, XLogP of 5.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(anilinomethyl)-3-(2-fluoro-4-methoxyphenyl)pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 155809045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).