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

C17H11F3N2O3 — CID 58156779

IUPAC3-[4-[3-(trifluoromethoxy)phenyl]pyrazol-1-yl]benzoic acid
SMILESO=C(O)c1cccc(-n2cc(-c3cccc(OC(F)(F)F)c3)cn2)c1
InChIInChI=1S/C17H11F3N2O3/c18-17(19,20)25-15-6-2-3-11(8-15)13-9-21-22(10-13)14-5-1-4-12(7-14)16(23)24/h1-10H,(H,23,24)
InChIKeyZEZQRZMGGWXMIO-UHFFFAOYSA-N
MW348.28 g/mol
LogP4.14
Rot. Bonds4

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

3-[4-[3-(trifluoromethoxy)phenyl]pyrazol-1-yl]benzoic acid (PubChem CID 58156779) has the molecular formula C17H11F3N2O3 and a molecular weight of 348.28 g/mol. Its IUPAC name is 3-[4-[3-(trifluoromethoxy)phenyl]pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-[3-(trifluoromethoxy)phenyl]pyrazol-1-yl]benzoic acid
PubChem CID58156779
Molecular FormulaC17H11F3N2O3
Molecular Weight348.28 g/mol
Exact Mass348.07
IUPAC Name3-[4-[3-(trifluoromethoxy)phenyl]pyrazol-1-yl]benzoic acid
SMILESO=C(O)c1cccc(-n2cc(-c3cccc(OC(F)(F)F)c3)cn2)c1
InChIInChI=1S/C17H11F3N2O3/c18-17(19,20)25-15-6-2-3-11(8-15)13-9-21-22(10-13)14-5-1-4-12(7-14)16(23)24/h1-10H,(H,23,24)
InChIKeyZEZQRZMGGWXMIO-UHFFFAOYSA-N
XLogP4.14
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.28
LogP ≤ 54.14
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
3-[4-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic Acid
CID 1486675
(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-[4-[4-(2-Fluoro-5-methoxyphenyl)phenyl]triazol-1-yl]benzoic acid
CID 156834106
2-[3-(4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]acetic acid
CID 3646870
(2-hydroxyphenyl)[1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methanone
CID 1481827
1-(2''-(trifluoromethoxy)biphenyl-3-yl)-1H-pyrazole-3-carboxamide
CID 49866006
(3-methoxyphenyl){1-[3-(1H-pyrazol-1-yl)benzyl]-3-piperidinyl}methanone
CID 16190743

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(trifluoromethoxy)phenyl]pyrazol-1-yl]benzoic acid?
The IUPAC name of 3-[4-[3-(trifluoromethoxy)phenyl]pyrazol-1-yl]benzoic acid (CID 58156779) is 3-[4-[3-(trifluoromethoxy)phenyl]pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 3-[4-[3-(trifluoromethoxy)phenyl]pyrazol-1-yl]benzoic acid?
The canonical SMILES for 3-[4-[3-(trifluoromethoxy)phenyl]pyrazol-1-yl]benzoic acid is O=C(O)c1cccc(-n2cc(-c3cccc(OC(F)(F)F)c3)cn2)c1.
What is the InChIKey of 3-[4-[3-(trifluoromethoxy)phenyl]pyrazol-1-yl]benzoic acid?
The InChIKey is ZEZQRZMGGWXMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N2O3/c18-17(19,20)25-15-6-2-3-11(8-15)13-9-21-22(10-13)14-5-1-4-12(7-14)16(23)24/h1-10H,(H,23,24).
What are the key properties of 3-[4-[3-(trifluoromethoxy)phenyl]pyrazol-1-yl]benzoic acid?
3-[4-[3-(trifluoromethoxy)phenyl]pyrazol-1-yl]benzoic acid has a molecular weight of 348.28 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(trifluoromethoxy)phenyl]pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 58156779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).