5-(3,4-dichlorophenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid

C12H8Cl2F2N2O3 — CID 66825883

IUPAC5-(3,4-dichlorophenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid
SMILESCn1nc(C(F)F)c(C(=O)O)c1Oc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H8Cl2F2N2O3/c1-18-11(8(12(19)20)9(17-18)10(15)16)21-5-2-3-6(13)7(14)4-5/h2-4,10H,1H3,(H,19,20)
InChIKeyJBIGAVFKJVBCEI-UHFFFAOYSA-N
MW337.11 g/mol
LogP4.16
Rot. Bonds4

About 5-(3,4-dichlorophenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid

5-(3,4-dichlorophenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid (PubChem CID 66825883) has the molecular formula C12H8Cl2F2N2O3 and a molecular weight of 337.11 g/mol. Its IUPAC name is 5-(3,4-dichlorophenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(3,4-dichlorophenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid
PubChem CID66825883
Molecular FormulaC12H8Cl2F2N2O3
Molecular Weight337.11 g/mol
Exact Mass335.99
IUPAC Name5-(3,4-dichlorophenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid
SMILESCn1nc(C(F)F)c(C(=O)O)c1Oc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H8Cl2F2N2O3/c1-18-11(8(12(19)20)9(17-18)10(15)16)21-5-2-3-6(13)7(14)4-5/h2-4,10H,1H3,(H,19,20)
InChIKeyJBIGAVFKJVBCEI-UHFFFAOYSA-N
XLogP4.16
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.11
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-(3,4-dichlorophenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dichlorophenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 5-(3,4-dichlorophenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid (CID 66825883) is 5-(3,4-dichlorophenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-(3,4-dichlorophenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-(3,4-dichlorophenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid is Cn1nc(C(F)F)c(C(=O)O)c1Oc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 5-(3,4-dichlorophenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid?
The InChIKey is JBIGAVFKJVBCEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2F2N2O3/c1-18-11(8(12(19)20)9(17-18)10(15)16)21-5-2-3-6(13)7(14)4-5/h2-4,10H,1H3,(H,19,20).
What are the key properties of 5-(3,4-dichlorophenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid?
5-(3,4-dichlorophenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid has a molecular weight of 337.11 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dichlorophenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 66825883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).