5-(trifluoromethoxy)-2-(1,3,5-trimethylpyrazol-4-yl)benzoic acid

C14H13F3N2O3 — CID 172651324

IUPAC5-(trifluoromethoxy)-2-(1,3,5-trimethylpyrazol-4-yl)benzoic acid
SMILESCc1nn(C)c(C)c1-c1ccc(OC(F)(F)F)cc1C(=O)O
InChIInChI=1S/C14H13F3N2O3/c1-7-12(8(2)19(3)18-7)10-5-4-9(22-14(15,16)17)6-11(10)13(20)21/h4-6H,1-3H3,(H,20,21)
InChIKeyZJZBLFMCZHTYGP-UHFFFAOYSA-N
MW314.26 g/mol
LogP3.30
Rot. Bonds3

About 5-(trifluoromethoxy)-2-(1,3,5-trimethylpyrazol-4-yl)benzoic acid

5-(trifluoromethoxy)-2-(1,3,5-trimethylpyrazol-4-yl)benzoic acid (PubChem CID 172651324) has the molecular formula C14H13F3N2O3 and a molecular weight of 314.26 g/mol. Its IUPAC name is 5-(trifluoromethoxy)-2-(1,3,5-trimethylpyrazol-4-yl)benzoic acid.

Molecular Properties

Compound Name5-(trifluoromethoxy)-2-(1,3,5-trimethylpyrazol-4-yl)benzoic acid
PubChem CID172651324
Molecular FormulaC14H13F3N2O3
Molecular Weight314.26 g/mol
Exact Mass314.09
IUPAC Name5-(trifluoromethoxy)-2-(1,3,5-trimethylpyrazol-4-yl)benzoic acid
SMILESCc1nn(C)c(C)c1-c1ccc(OC(F)(F)F)cc1C(=O)O
InChIInChI=1S/C14H13F3N2O3/c1-7-12(8(2)19(3)18-7)10-5-4-9(22-14(15,16)17)6-11(10)13(20)21/h4-6H,1-3H3,(H,20,21)
InChIKeyZJZBLFMCZHTYGP-UHFFFAOYSA-N
XLogP3.30
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.26
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-methyl-2-(1,3,5-trimethylpyrazol-4-yl)benzoic acid
CID 81111614
2-methyl-5-(trifluoromethoxy)benzoic acid
CID 58839058
2-phenyl-5-(trifluoromethoxy)benzoic acid
CID 146035183
2-fluoro-3-(1,3,5-trimethylpyrazol-4-yl)benzoic acid
CID 107957677
2-carboxy-4-(trifluoromethoxy)phenolate
CID 54711457
5-methoxy-2-[4-(trifluoromethoxy)phenyl]benzoic acid
CID 53228264
2-hydroxy-5-(trifluoromethoxy)benzoic acid
CID 2775103
2-methyl-5-(1,3,5-trimethylpyrazol-4-yl)benzoic acid
CID 65307163
2-(3,5-dimethyl-1-propylpyrazol-4-yl)-5-fluorobenzoic acid
CID 63804811
3-(1,3,5-trimethylpyrazol-4-yl)thiophene-2-carboxylic acid
CID 63798219
4-fluoro-5-methyl-2-[3-(trifluoromethoxy)phenyl]benzoic acid
CID 172914115
2-(1,5-dimethylpyrazol-4-yl)-5-methoxybenzoic acid
CID 66098475

Frequently Asked Questions

What is the IUPAC name of 5-(trifluoromethoxy)-2-(1,3,5-trimethylpyrazol-4-yl)benzoic acid?
The IUPAC name of 5-(trifluoromethoxy)-2-(1,3,5-trimethylpyrazol-4-yl)benzoic acid (CID 172651324) is 5-(trifluoromethoxy)-2-(1,3,5-trimethylpyrazol-4-yl)benzoic acid.
What is the SMILES notation for 5-(trifluoromethoxy)-2-(1,3,5-trimethylpyrazol-4-yl)benzoic acid?
The canonical SMILES for 5-(trifluoromethoxy)-2-(1,3,5-trimethylpyrazol-4-yl)benzoic acid is Cc1nn(C)c(C)c1-c1ccc(OC(F)(F)F)cc1C(=O)O.
What is the InChIKey of 5-(trifluoromethoxy)-2-(1,3,5-trimethylpyrazol-4-yl)benzoic acid?
The InChIKey is ZJZBLFMCZHTYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O3/c1-7-12(8(2)19(3)18-7)10-5-4-9(22-14(15,16)17)6-11(10)13(20)21/h4-6H,1-3H3,(H,20,21).
What are the key properties of 5-(trifluoromethoxy)-2-(1,3,5-trimethylpyrazol-4-yl)benzoic acid?
5-(trifluoromethoxy)-2-(1,3,5-trimethylpyrazol-4-yl)benzoic acid has a molecular weight of 314.26 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trifluoromethoxy)-2-(1,3,5-trimethylpyrazol-4-yl)benzoic acid is sourced from PubChem (CID 172651324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).