ethane;2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid

C14H15F3N2O2 — CID 143734643

IUPACethane;2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid
SMILESCC.Cc1cc(C(F)(F)F)nn1-c1ccccc1C(=O)O
InChIInChI=1S/C12H9F3N2O2.C2H6/c1-7-6-10(12(13,14)15)16-17(7)9-5-3-2-4-8(9)11(18)19;1-2/h2-6H,1H3,(H,18,19);1-2H3
InChIKeyYRKGVCFRPWMAID-UHFFFAOYSA-N
MW300.28 g/mol
LogP3.92
Rot. Bonds2

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

ethane;2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid (PubChem CID 143734643) has the molecular formula C14H15F3N2O2 and a molecular weight of 300.28 g/mol. Its IUPAC name is ethane;2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Nameethane;2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid
PubChem CID143734643
Molecular FormulaC14H15F3N2O2
Molecular Weight300.28 g/mol
Exact Mass300.11
IUPAC Nameethane;2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid
SMILESCC.Cc1cc(C(F)(F)F)nn1-c1ccccc1C(=O)O
InChIInChI=1S/C12H9F3N2O2.C2H6/c1-7-6-10(12(13,14)15)16-17(7)9-5-3-2-4-8(9)11(18)19;1-2/h2-6H,1H3,(H,18,19);1-2H3
InChIKeyYRKGVCFRPWMAID-UHFFFAOYSA-N
XLogP3.92
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,5-Dimethyl-1H-pyrazol-1-yl)benzoic acid
CID 612274
1,5-diphenyl-1H-pyrazole-3-carboxylic acid
CID 869152
2-Pyrazolylbenzoic acid
CID 4738383
4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoic acid
CID 693206
3,5-Dimethyl-1-phenyl-1H-pyrazole-4-carboxylic acid
CID 612275
4-((3,5-Dimethyl-1H-pyrazol-1-yl)methyl)benzoic acid
CID 615212
5-methyl-1,3-diphenyl-1H-pyrazole-4-carboxylic acid
CID 673680
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-Methyl-5-(2-oxopropyl)-1-phenyl-1H-pyrazole-4-carboxylic acid
CID 692353
2-(2,5-Dimethylpyrrol-1-yl)benzoic acid
CID 292956
1-(3-Methylphenyl)-5-Phenyl-1h-Pyrazole-3-Carboxylic Acid
CID 869081

Frequently Asked Questions

What is the IUPAC name of ethane;2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid?
The IUPAC name of ethane;2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid (CID 143734643) is ethane;2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid.
What is the SMILES notation for ethane;2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid?
The canonical SMILES for ethane;2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid is CC.Cc1cc(C(F)(F)F)nn1-c1ccccc1C(=O)O.
What is the InChIKey of ethane;2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid?
The InChIKey is YRKGVCFRPWMAID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O2.C2H6/c1-7-6-10(12(13,14)15)16-17(7)9-5-3-2-4-8(9)11(18)19;1-2/h2-6H,1H3,(H,18,19);1-2H3.
What are the key properties of ethane;2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid?
ethane;2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid has a molecular weight of 300.28 g/mol, XLogP of 3.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 143734643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).