3-[1-[4-(1,1-difluoroethyl)phenyl]pyrazol-3-yl]benzoic acid

C18H14F2N2O2 — CID 118404782

IUPAC3-[1-[4-(1,1-difluoroethyl)phenyl]pyrazol-3-yl]benzoic acid
SMILESCC(F)(F)c1ccc(-n2ccc(-c3cccc(C(=O)O)c3)n2)cc1
InChIInChI=1S/C18H14F2N2O2/c1-18(19,20)14-5-7-15(8-6-14)22-10-9-16(21-22)12-3-2-4-13(11-12)17(23)24/h2-11H,1H3,(H,23,24)
InChIKeyODWOJQLLUVRVAK-UHFFFAOYSA-N
MW328.32 g/mol
LogP4.35
Rot. Bonds4

About 3-[1-[4-(1,1-difluoroethyl)phenyl]pyrazol-3-yl]benzoic acid

3-[1-[4-(1,1-difluoroethyl)phenyl]pyrazol-3-yl]benzoic acid (PubChem CID 118404782) has the molecular formula C18H14F2N2O2 and a molecular weight of 328.32 g/mol. Its IUPAC name is 3-[1-[4-(1,1-difluoroethyl)phenyl]pyrazol-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[1-[4-(1,1-difluoroethyl)phenyl]pyrazol-3-yl]benzoic acid
PubChem CID118404782
Molecular FormulaC18H14F2N2O2
Molecular Weight328.32 g/mol
Exact Mass328.10
IUPAC Name3-[1-[4-(1,1-difluoroethyl)phenyl]pyrazol-3-yl]benzoic acid
SMILESCC(F)(F)c1ccc(-n2ccc(-c3cccc(C(=O)O)c3)n2)cc1
InChIInChI=1S/C18H14F2N2O2/c1-18(19,20)14-5-7-15(8-6-14)22-10-9-16(21-22)12-3-2-4-13(11-12)17(23)24/h2-11H,1H3,(H,23,24)
InChIKeyODWOJQLLUVRVAK-UHFFFAOYSA-N
XLogP4.35
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-(4-methylphenyl)pyrazol-3-yl]benzoic acid
CID 58156745
3-[1-(2-fluorophenyl)pyrazol-3-yl]benzoic acid
CID 11558235
3-[1-(1,3-benzodioxol-5-yl)pyrazol-3-yl]benzonitrile;3-[1-[4-(1,1-difluoroethoxy)phenyl]pyrazol-3-yl]benzonitrile;3-[1-[4-(1,1-difluoroethyl)phenyl]pyrazol-3-yl]benzonitrile;3-[1-(3-methoxyphenyl)pyrazol-3-yl]benzonitrile;3-[1-(4-methoxyphenyl)pyrazol-3-yl]benzonitrile;3-(1-phenylpyrazol-3-yl)benzonitrile;3-[1-(4-propan-2-ylphenyl)pyrazol-3-yl]benzoic acid
CID 161130111
4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)pyrazol-1-yl]benzoic acid
CID 18990023
3-phenyl-5-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]benzoic acid
CID 175917729
3-[3-(3-carboxyphenyl)phenyl]benzoic acid
CID 12023925
3-[1-(4-carboxyphenyl)triazol-4-yl]benzoic acid
CID 166434559
2-[2-methyl-5-[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]phenyl]-2-oxoacetic acid
CID 141222501
3-[1-(4-phenylphenyl)triazol-4-yl]benzoic acid
CID 156834067
3-[1-(4-ethylphenyl)pyrazol-3-yl]benzoic acid;3-[1-(3-fluoro-4-methylphenyl)pyrazol-3-yl]benzoic acid;3-[1-(3-fluoro-5-methylphenyl)pyrazol-3-yl]benzoic acid;3-[1-(4-methylphenyl)pyrazol-3-yl]benzoic acid;3-[1-[4-methyl-3-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid;3-[1-(4-pyrazol-1-ylphenyl)pyrazol-3-yl]benzoic acid
CID 158883075
3-(1-methylimidazol-4-yl)benzoic acid
CID 82608062
1-(3-chlorophenyl)-3-phenylpyrazole
CID 170994248

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(1,1-difluoroethyl)phenyl]pyrazol-3-yl]benzoic acid?
The IUPAC name of 3-[1-[4-(1,1-difluoroethyl)phenyl]pyrazol-3-yl]benzoic acid (CID 118404782) is 3-[1-[4-(1,1-difluoroethyl)phenyl]pyrazol-3-yl]benzoic acid.
What is the SMILES notation for 3-[1-[4-(1,1-difluoroethyl)phenyl]pyrazol-3-yl]benzoic acid?
The canonical SMILES for 3-[1-[4-(1,1-difluoroethyl)phenyl]pyrazol-3-yl]benzoic acid is CC(F)(F)c1ccc(-n2ccc(-c3cccc(C(=O)O)c3)n2)cc1.
What is the InChIKey of 3-[1-[4-(1,1-difluoroethyl)phenyl]pyrazol-3-yl]benzoic acid?
The InChIKey is ODWOJQLLUVRVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2N2O2/c1-18(19,20)14-5-7-15(8-6-14)22-10-9-16(21-22)12-3-2-4-13(11-12)17(23)24/h2-11H,1H3,(H,23,24).
What are the key properties of 3-[1-[4-(1,1-difluoroethyl)phenyl]pyrazol-3-yl]benzoic acid?
3-[1-[4-(1,1-difluoroethyl)phenyl]pyrazol-3-yl]benzoic acid has a molecular weight of 328.32 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(1,1-difluoroethyl)phenyl]pyrazol-3-yl]benzoic acid is sourced from PubChem (CID 118404782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).