2-fluoro-3-[[3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]benzoic acid

C18H12F4N2O2 — CID 176915054

IUPAC2-fluoro-3-[[3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(Cn2nc(-c3ccccc3)cc2C(F)(F)F)c1F
InChIInChI=1S/C18H12F4N2O2/c19-16-12(7-4-8-13(16)17(25)26)10-24-15(18(20,21)22)9-14(23-24)11-5-2-1-3-6-11/h1-9H,10H2,(H,25,26)
InChIKeyUAFGCIZYCJRXPG-UHFFFAOYSA-N
MW364.30 g/mol
LogP4.45
Rot. Bonds4

About 2-fluoro-3-[[3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]benzoic acid

2-fluoro-3-[[3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]benzoic acid (PubChem CID 176915054) has the molecular formula C18H12F4N2O2 and a molecular weight of 364.30 g/mol. Its IUPAC name is 2-fluoro-3-[[3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-3-[[3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]benzoic acid
PubChem CID176915054
Molecular FormulaC18H12F4N2O2
Molecular Weight364.30 g/mol
Exact Mass364.08
IUPAC Name2-fluoro-3-[[3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(Cn2nc(-c3ccccc3)cc2C(F)(F)F)c1F
InChIInChI=1S/C18H12F4N2O2/c19-16-12(7-4-8-13(16)17(25)26)10-24-15(18(20,21)22)9-14(23-24)11-5-2-1-3-6-11/h1-9H,10H2,(H,25,26)
InChIKeyUAFGCIZYCJRXPG-UHFFFAOYSA-N
XLogP4.45
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.30
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-((3,5-Dimethyl-1H-pyrazol-1-yl)methyl)benzoic acid
CID 615212
4-(3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl)benzoic acid
CID 891860
1-(4-fluorophenyl)-5-phenyl-1H-pyrazole-3-carboxylic acid
CID 1477271
3-(4-fluorophenyl)-1-methyl-1H-pyrazole-5-carboxylic acid
CID 6498679
3-(1H-pyrazol-1-ylmethyl)benzoic acid
CID 1263648
3-[4-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic Acid
CID 1486675
3-((4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)methyl)benzoic acid
CID 736757
3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoic acid
CID 819613
1-(4,4-Difluorocyclohexyl)-3-propylindazole-5-carboxylic acid
CID 168273954
1-(4,4-Difluorocyclohexyl)indazole-5-carboxylic acid
CID 168275396
3-(4-Fluorophenyl)-1-phenyl-1H-pyrazole-4-carboxylic acid
CID 740218
4-{[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}benzoic acid
CID 948672

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[[3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]benzoic acid?
The IUPAC name of 2-fluoro-3-[[3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]benzoic acid (CID 176915054) is 2-fluoro-3-[[3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 2-fluoro-3-[[3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 2-fluoro-3-[[3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]benzoic acid is O=C(O)c1cccc(Cn2nc(-c3ccccc3)cc2C(F)(F)F)c1F.
What is the InChIKey of 2-fluoro-3-[[3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]benzoic acid?
The InChIKey is UAFGCIZYCJRXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F4N2O2/c19-16-12(7-4-8-13(16)17(25)26)10-24-15(18(20,21)22)9-14(23-24)11-5-2-1-3-6-11/h1-9H,10H2,(H,25,26).
What are the key properties of 2-fluoro-3-[[3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]benzoic acid?
2-fluoro-3-[[3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]benzoic acid has a molecular weight of 364.30 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-[[3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 176915054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).