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

C17H12F2N2O3 — CID 58156863

IUPAC4-[4-[3-(difluoromethoxy)phenyl]pyrazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2cc(-c3cccc(OC(F)F)c3)cn2)cc1
InChIInChI=1S/C17H12F2N2O3/c18-17(19)24-15-3-1-2-12(8-15)13-9-20-21(10-13)14-6-4-11(5-7-14)16(22)23/h1-10,17H,(H,22,23)
InChIKeyZEPBPZYAUPXWFZ-UHFFFAOYSA-N
MW330.29 g/mol
LogP3.84
Rot. Bonds5

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

4-[4-[3-(difluoromethoxy)phenyl]pyrazol-1-yl]benzoic acid (PubChem CID 58156863) has the molecular formula C17H12F2N2O3 and a molecular weight of 330.29 g/mol. Its IUPAC name is 4-[4-[3-(difluoromethoxy)phenyl]pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[3-(difluoromethoxy)phenyl]pyrazol-1-yl]benzoic acid
PubChem CID58156863
Molecular FormulaC17H12F2N2O3
Molecular Weight330.29 g/mol
Exact Mass330.08
IUPAC Name4-[4-[3-(difluoromethoxy)phenyl]pyrazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2cc(-c3cccc(OC(F)F)c3)cn2)cc1
InChIInChI=1S/C17H12F2N2O3/c18-17(19)24-15-3-1-2-12(8-15)13-9-20-21(10-13)14-6-4-11(5-7-14)16(22)23/h1-10,17H,(H,22,23)
InChIKeyZEPBPZYAUPXWFZ-UHFFFAOYSA-N
XLogP3.84
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.29
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-methoxyphenyl)-1-phenyl-1H-pyrazole-4-carboxylic acid
CID 2377173
4-(3,4-dimethoxyphenyl)-1-phenyl-1H-pyrazole-3-carboxylic acid
CID 1478012
3-(3,4-dimethoxyphenyl)-1-phenyl-1H-pyrazole-4-carboxylic acid
CID 882240
(2-Hydroxy-5-methoxyphenyl)(1-phenyl-1H-pyrazol-4-yl)methanone
CID 2414358
1-benzyl-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxylic acid
CID 2608796
3-(4-Methoxyphenyl)-1-phenyl-1H-pyrazole-4-carboxylic acid
CID 788035
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-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-5-methoxybenzoic acid
CID 2798301
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
(2-hydroxyphenyl)[1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methanone
CID 1481827

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(difluoromethoxy)phenyl]pyrazol-1-yl]benzoic acid?
The IUPAC name of 4-[4-[3-(difluoromethoxy)phenyl]pyrazol-1-yl]benzoic acid (CID 58156863) is 4-[4-[3-(difluoromethoxy)phenyl]pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-[3-(difluoromethoxy)phenyl]pyrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[4-[3-(difluoromethoxy)phenyl]pyrazol-1-yl]benzoic acid is O=C(O)c1ccc(-n2cc(-c3cccc(OC(F)F)c3)cn2)cc1.
What is the InChIKey of 4-[4-[3-(difluoromethoxy)phenyl]pyrazol-1-yl]benzoic acid?
The InChIKey is ZEPBPZYAUPXWFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F2N2O3/c18-17(19)24-15-3-1-2-12(8-15)13-9-20-21(10-13)14-6-4-11(5-7-14)16(22)23/h1-10,17H,(H,22,23).
What are the key properties of 4-[4-[3-(difluoromethoxy)phenyl]pyrazol-1-yl]benzoic acid?
4-[4-[3-(difluoromethoxy)phenyl]pyrazol-1-yl]benzoic acid has a molecular weight of 330.29 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(difluoromethoxy)phenyl]pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 58156863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).