4-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]benzoic acid

C17H13FN2O2 — CID 163359312

IUPAC4-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cnn(Cc3ccc(F)cc3)c2)cc1
InChIInChI=1S/C17H13FN2O2/c18-16-7-1-12(2-8-16)10-20-11-15(9-19-20)13-3-5-14(6-4-13)17(21)22/h1-9,11H,10H2,(H,21,22)
InChIKeyFZFMGXZYOBKPSG-UHFFFAOYSA-N
MW296.30 g/mol
LogP3.44
Rot. Bonds4

About 4-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]benzoic acid

4-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]benzoic acid (PubChem CID 163359312) has the molecular formula C17H13FN2O2 and a molecular weight of 296.30 g/mol. Its IUPAC name is 4-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]benzoic acid
PubChem CID163359312
Molecular FormulaC17H13FN2O2
Molecular Weight296.30 g/mol
Exact Mass296.10
IUPAC Name4-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cnn(Cc3ccc(F)cc3)c2)cc1
InChIInChI=1S/C17H13FN2O2/c18-16-7-1-12(2-8-16)10-20-11-15(9-19-20)13-3-5-14(6-4-13)17(21)22/h1-9,11H,10H2,(H,21,22)
InChIKeyFZFMGXZYOBKPSG-UHFFFAOYSA-N
XLogP3.44
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-fluorophenyl)methyl]pyrazole-4-carboxamide
CID 145294520
[1-[[4-(4-fluorophenyl)phenyl]methyl]pyrazol-4-yl]methanol
CID 166351915
4-[(4-ethylpyrazol-1-yl)methyl]benzoic acid
CID 130219911
4-[(4-phenylpyrazol-1-yl)methyl]benzenecarbothioamide
CID 62770269
4-[1-(isocyanomethyl)pyrazol-4-yl]benzoic acid
CID 167321965
1-[(4-iodophenyl)methyl]pyrazole-4-carboxylic acid
CID 65477016
4-[1-(cyclopropylmethyl)pyrazol-4-yl]benzoic acid
CID 122555883
3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]propanoic acid
CID 122240608
[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]carbamic acid
CID 69075469
4-[(4-ethoxycarbonylpyrazol-1-yl)methyl]benzoic acid
CID 58081217
1-[(2,4-difluorophenyl)methyl]pyrazole-4-carboxylic acid
CID 55045761
1-benzyl-4-[4-(4-chlorobut-1-en-2-yl)phenyl]pyrazole
CID 141193954

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]benzoic acid?
The IUPAC name of 4-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]benzoic acid (CID 163359312) is 4-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]benzoic acid.
What is the SMILES notation for 4-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]benzoic acid?
The canonical SMILES for 4-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]benzoic acid is O=C(O)c1ccc(-c2cnn(Cc3ccc(F)cc3)c2)cc1.
What is the InChIKey of 4-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]benzoic acid?
The InChIKey is FZFMGXZYOBKPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2O2/c18-16-7-1-12(2-8-16)10-20-11-15(9-19-20)13-3-5-14(6-4-13)17(21)22/h1-9,11H,10H2,(H,21,22).
What are the key properties of 4-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]benzoic acid?
4-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]benzoic acid has a molecular weight of 296.30 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]benzoic acid is sourced from PubChem (CID 163359312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).