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

C12H7Cl2F3N2O3 — CID 66826338

IUPAC5-(3,4-dichlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCn1nc(C(F)(F)F)c(C(=O)O)c1Oc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H7Cl2F3N2O3/c1-19-10(22-5-2-3-6(13)7(14)4-5)8(11(20)21)9(18-19)12(15,16)17/h2-4H,1H3,(H,20,21)
InChIKeyJNFVDVNTXYAHJT-UHFFFAOYSA-N
MW355.10 g/mol
LogP4.24
Rot. Bonds3

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

5-(3,4-dichlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 66826338) has the molecular formula C12H7Cl2F3N2O3 and a molecular weight of 355.10 g/mol. Its IUPAC name is 5-(3,4-dichlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(3,4-dichlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID66826338
Molecular FormulaC12H7Cl2F3N2O3
Molecular Weight355.10 g/mol
Exact Mass353.98
IUPAC Name5-(3,4-dichlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCn1nc(C(F)(F)F)c(C(=O)O)c1Oc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H7Cl2F3N2O3/c1-19-10(22-5-2-3-6(13)7(14)4-5)8(11(20)21)9(18-19)12(15,16)17/h2-4H,1H3,(H,20,21)
InChIKeyJNFVDVNTXYAHJT-UHFFFAOYSA-N
XLogP4.24
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.10
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dichlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 5-(3,4-dichlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 66826338) is 5-(3,4-dichlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-(3,4-dichlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 5-(3,4-dichlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid is Cn1nc(C(F)(F)F)c(C(=O)O)c1Oc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 5-(3,4-dichlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is JNFVDVNTXYAHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Cl2F3N2O3/c1-19-10(22-5-2-3-6(13)7(14)4-5)8(11(20)21)9(18-19)12(15,16)17/h2-4H,1H3,(H,20,21).
What are the key properties of 5-(3,4-dichlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
5-(3,4-dichlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 355.10 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dichlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 66826338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).