5-(3-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid

C12H8ClF3N2O3 — CID 2773825

IUPAC5-(3-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCn1nc(C(F)(F)F)c(C(=O)O)c1Oc1cccc(Cl)c1
InChIInChI=1S/C12H8ClF3N2O3/c1-18-10(21-7-4-2-3-6(13)5-7)8(11(19)20)9(17-18)12(14,15)16/h2-5H,1H3,(H,19,20)
InChIKeyCTNOWZKNZZFOFF-UHFFFAOYSA-N
MW320.65 g/mol
LogP3.58
Rot. Bonds3

About 5-(3-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid

5-(3-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 2773825) has the molecular formula C12H8ClF3N2O3 and a molecular weight of 320.65 g/mol. Its IUPAC name is 5-(3-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(3-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID2773825
Molecular FormulaC12H8ClF3N2O3
Molecular Weight320.65 g/mol
Exact Mass320.02
IUPAC Name5-(3-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCn1nc(C(F)(F)F)c(C(=O)O)c1Oc1cccc(Cl)c1
InChIInChI=1S/C12H8ClF3N2O3/c1-18-10(21-7-4-2-3-6(13)5-7)8(11(19)20)9(17-18)12(14,15)16/h2-5H,1H3,(H,19,20)
InChIKeyCTNOWZKNZZFOFF-UHFFFAOYSA-N
XLogP3.58
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.65
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 5-(3-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 2773825) is 5-(3-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-(3-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 5-(3-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid is Cn1nc(C(F)(F)F)c(C(=O)O)c1Oc1cccc(Cl)c1.
What is the InChIKey of 5-(3-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is CTNOWZKNZZFOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF3N2O3/c1-18-10(21-7-4-2-3-6(13)5-7)8(11(19)20)9(17-18)12(14,15)16/h2-5H,1H3,(H,19,20).
What are the key properties of 5-(3-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
5-(3-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 320.65 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 2773825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).