1-(2-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C12H9F3N2O3 — CID 3385030

IUPAC1-(2-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCOc1ccccc1-n1ncc(C(=O)O)c1C(F)(F)F
InChIInChI=1S/C12H9F3N2O3/c1-20-9-5-3-2-4-8(9)17-10(12(13,14)15)7(6-16-17)11(18)19/h2-6H,1H3,(H,18,19)
InChIKeyKPUUIGGXHBRGDJ-UHFFFAOYSA-N
MW286.21 g/mol
LogP2.60
Rot. Bonds3

About 1-(2-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid

1-(2-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 3385030) has the molecular formula C12H9F3N2O3 and a molecular weight of 286.21 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID3385030
Molecular FormulaC12H9F3N2O3
Molecular Weight286.21 g/mol
Exact Mass286.06
IUPAC Name1-(2-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCOc1ccccc1-n1ncc(C(=O)O)c1C(F)(F)F
InChIInChI=1S/C12H9F3N2O3/c1-20-9-5-3-2-4-8(9)17-10(12(13,14)15)7(6-16-17)11(18)19/h2-6H,1H3,(H,18,19)
InChIKeyKPUUIGGXHBRGDJ-UHFFFAOYSA-N
XLogP2.60
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-(2-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 3385030) is 1-(2-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(2-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-(2-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid is COc1ccccc1-n1ncc(C(=O)O)c1C(F)(F)F.
What is the InChIKey of 1-(2-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is KPUUIGGXHBRGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O3/c1-20-9-5-3-2-4-8(9)17-10(12(13,14)15)7(6-16-17)11(18)19/h2-6H,1H3,(H,18,19).
What are the key properties of 1-(2-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-(2-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 286.21 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 3385030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).