1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carboxylic acid

C13H8F6N2O3 — CID 2775696

IUPAC1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carboxylic acid
SMILESCn1nc(C(F)(F)F)c(C(=O)O)c1Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H8F6N2O3/c1-21-10(8(11(22)23)9(20-21)13(17,18)19)24-7-4-2-3-6(5-7)12(14,15)16/h2-5H,1H3,(H,22,23)
InChIKeyVGTGQSZJFZSRTL-UHFFFAOYSA-N
MW354.21 g/mol
LogP3.95
Rot. Bonds3

About 1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carboxylic acid

1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carboxylic acid (PubChem CID 2775696) has the molecular formula C13H8F6N2O3 and a molecular weight of 354.21 g/mol. Its IUPAC name is 1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carboxylic acid
PubChem CID2775696
Molecular FormulaC13H8F6N2O3
Molecular Weight354.21 g/mol
Exact Mass354.04
IUPAC Name1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carboxylic acid
SMILESCn1nc(C(F)(F)F)c(C(=O)O)c1Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H8F6N2O3/c1-21-10(8(11(22)23)9(20-21)13(17,18)19)24-7-4-2-3-6(5-7)12(14,15)16/h2-5H,1H3,(H,22,23)
InChIKeyVGTGQSZJFZSRTL-UHFFFAOYSA-N
XLogP3.95
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.21
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carboxylic acid?
The IUPAC name of 1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carboxylic acid (CID 2775696) is 1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carboxylic acid is Cn1nc(C(F)(F)F)c(C(=O)O)c1Oc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carboxylic acid?
The InChIKey is VGTGQSZJFZSRTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F6N2O3/c1-21-10(8(11(22)23)9(20-21)13(17,18)19)24-7-4-2-3-6(5-7)12(14,15)16/h2-5H,1H3,(H,22,23).
What are the key properties of 1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carboxylic acid?
1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carboxylic acid has a molecular weight of 354.21 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carboxylic acid is sourced from PubChem (CID 2775696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).