3-[1-ethyl-4-(trifluoromethyl)pyrazol-5-yl]-5-fluorobenzoic acid

C13H10F4N2O2 — CID 164527031

IUPAC3-[1-ethyl-4-(trifluoromethyl)pyrazol-5-yl]-5-fluorobenzoic acid
SMILESCCn1ncc(C(F)(F)F)c1-c1cc(F)cc(C(=O)O)c1
InChIInChI=1S/C13H10F4N2O2/c1-2-19-11(10(6-18-19)13(15,16)17)7-3-8(12(20)21)5-9(14)4-7/h3-6H,2H2,1H3,(H,20,21)
InChIKeyNXNUJLZRRZOWOZ-UHFFFAOYSA-N
MW302.23 g/mol
LogP3.43
Rot. Bonds3

About 3-[1-ethyl-4-(trifluoromethyl)pyrazol-5-yl]-5-fluorobenzoic acid

3-[1-ethyl-4-(trifluoromethyl)pyrazol-5-yl]-5-fluorobenzoic acid (PubChem CID 164527031) has the molecular formula C13H10F4N2O2 and a molecular weight of 302.23 g/mol. Its IUPAC name is 3-[1-ethyl-4-(trifluoromethyl)pyrazol-5-yl]-5-fluorobenzoic acid.

Molecular Properties

Compound Name3-[1-ethyl-4-(trifluoromethyl)pyrazol-5-yl]-5-fluorobenzoic acid
PubChem CID164527031
Molecular FormulaC13H10F4N2O2
Molecular Weight302.23 g/mol
Exact Mass302.07
IUPAC Name3-[1-ethyl-4-(trifluoromethyl)pyrazol-5-yl]-5-fluorobenzoic acid
SMILESCCn1ncc(C(F)(F)F)c1-c1cc(F)cc(C(=O)O)c1
InChIInChI=1S/C13H10F4N2O2/c1-2-19-11(10(6-18-19)13(15,16)17)7-3-8(12(20)21)5-9(14)4-7/h3-6H,2H2,1H3,(H,20,21)
InChIKeyNXNUJLZRRZOWOZ-UHFFFAOYSA-N
XLogP3.43
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.23
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-chloro-1-ethylpyrazol-5-yl)-5-fluorobenzoic acid
CID 164526916
3-(3-ethylimidazol-4-yl)-5-fluorobenzoic acid
CID 164526864
3-(3-ethyltriazol-4-yl)-5-fluorobenzoic acid
CID 164526906
methyl 3-fluoro-5-(4-methyl-1-propylpyrazol-5-yl)benzoate
CID 164526814
3-[6-(3-carboxy-5-fluorophenyl)-1,2,4,5-tetrazin-3-yl]-5-(18F)fluoro(18F)benzoic acid
CID 176800034
ethane;methyl 3-fluoro-5-(4-methyl-1-propylpyrazol-5-yl)benzoate
CID 164526813
3-(1,4-diethylpyrazol-3-yl)-5-fluorobenzoic acid
CID 164527581
phenyl 2-amino-3-[[3-(4-chloro-1-ethylpyrazol-5-yl)-5-fluorobenzoyl]amino]propanoate
CID 167117374
5-(3-carboxy-5-fluorophenyl)pyridine-3-carboxylic acid
CID 53223804
3-(4-ethyl-3-pyridinyl)-5-fluorobenzoic acid
CID 164527790
(2-oxo-2-pyrrolidin-1-ylethyl) 2-amino-3-[[3-(4-chloro-1-ethylpyrazol-5-yl)-5-fluorobenzoyl]amino]propanoate
CID 167117426
(2-oxo-2-pyrrolidin-1-ylethyl) (2R)-2-amino-3-[[3-(4-chloro-1-ethylpyrazol-5-yl)-5-fluorobenzoyl]amino]propanoate
CID 164526941

Frequently Asked Questions

What is the IUPAC name of 3-[1-ethyl-4-(trifluoromethyl)pyrazol-5-yl]-5-fluorobenzoic acid?
The IUPAC name of 3-[1-ethyl-4-(trifluoromethyl)pyrazol-5-yl]-5-fluorobenzoic acid (CID 164527031) is 3-[1-ethyl-4-(trifluoromethyl)pyrazol-5-yl]-5-fluorobenzoic acid.
What is the SMILES notation for 3-[1-ethyl-4-(trifluoromethyl)pyrazol-5-yl]-5-fluorobenzoic acid?
The canonical SMILES for 3-[1-ethyl-4-(trifluoromethyl)pyrazol-5-yl]-5-fluorobenzoic acid is CCn1ncc(C(F)(F)F)c1-c1cc(F)cc(C(=O)O)c1.
What is the InChIKey of 3-[1-ethyl-4-(trifluoromethyl)pyrazol-5-yl]-5-fluorobenzoic acid?
The InChIKey is NXNUJLZRRZOWOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F4N2O2/c1-2-19-11(10(6-18-19)13(15,16)17)7-3-8(12(20)21)5-9(14)4-7/h3-6H,2H2,1H3,(H,20,21).
What are the key properties of 3-[1-ethyl-4-(trifluoromethyl)pyrazol-5-yl]-5-fluorobenzoic acid?
3-[1-ethyl-4-(trifluoromethyl)pyrazol-5-yl]-5-fluorobenzoic acid has a molecular weight of 302.23 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-ethyl-4-(trifluoromethyl)pyrazol-5-yl]-5-fluorobenzoic acid is sourced from PubChem (CID 164527031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).