2,4-dichloro-5-[5-(difluoromethoxy)-4-fluoro-1-methylpyrazol-3-yl]benzoic acid

C12H7Cl2F3N2O3 — CID 15672382

IUPAC2,4-dichloro-5-[5-(difluoromethoxy)-4-fluoro-1-methylpyrazol-3-yl]benzoic acid
SMILESCn1nc(-c2cc(C(=O)O)c(Cl)cc2Cl)c(F)c1OC(F)F
InChIInChI=1S/C12H7Cl2F3N2O3/c1-19-10(22-12(16)17)8(15)9(18-19)4-2-5(11(20)21)7(14)3-6(4)13/h2-3,12H,1H3,(H,20,21)
InChIKeyCNVJOTWFEWHQLV-UHFFFAOYSA-N
MW355.10 g/mol
LogP3.83
Rot. Bonds4

About 2,4-dichloro-5-[5-(difluoromethoxy)-4-fluoro-1-methylpyrazol-3-yl]benzoic acid

2,4-dichloro-5-[5-(difluoromethoxy)-4-fluoro-1-methylpyrazol-3-yl]benzoic acid (PubChem CID 15672382) has the molecular formula C12H7Cl2F3N2O3 and a molecular weight of 355.10 g/mol. Its IUPAC name is 2,4-dichloro-5-[5-(difluoromethoxy)-4-fluoro-1-methylpyrazol-3-yl]benzoic acid.

Molecular Properties

Compound Name2,4-dichloro-5-[5-(difluoromethoxy)-4-fluoro-1-methylpyrazol-3-yl]benzoic acid
PubChem CID15672382
Molecular FormulaC12H7Cl2F3N2O3
Molecular Weight355.10 g/mol
Exact Mass353.98
IUPAC Name2,4-dichloro-5-[5-(difluoromethoxy)-4-fluoro-1-methylpyrazol-3-yl]benzoic acid
SMILESCn1nc(-c2cc(C(=O)O)c(Cl)cc2Cl)c(F)c1OC(F)F
InChIInChI=1S/C12H7Cl2F3N2O3/c1-19-10(22-12(16)17)8(15)9(18-19)4-2-5(11(20)21)7(14)3-6(4)13/h2-3,12H,1H3,(H,20,21)
InChIKeyCNVJOTWFEWHQLV-UHFFFAOYSA-N
XLogP3.83
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.10
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2,4-dichloro-5-[5-(difluoromethoxy)-4-fluoro-1-methylpyrazol-3-yl]benzoic 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 2,4-dichloro-5-[5-(difluoromethoxy)-4-fluoro-1-methylpyrazol-3-yl]benzoic acid?
The IUPAC name of 2,4-dichloro-5-[5-(difluoromethoxy)-4-fluoro-1-methylpyrazol-3-yl]benzoic acid (CID 15672382) is 2,4-dichloro-5-[5-(difluoromethoxy)-4-fluoro-1-methylpyrazol-3-yl]benzoic acid.
What is the SMILES notation for 2,4-dichloro-5-[5-(difluoromethoxy)-4-fluoro-1-methylpyrazol-3-yl]benzoic acid?
The canonical SMILES for 2,4-dichloro-5-[5-(difluoromethoxy)-4-fluoro-1-methylpyrazol-3-yl]benzoic acid is Cn1nc(-c2cc(C(=O)O)c(Cl)cc2Cl)c(F)c1OC(F)F.
What is the InChIKey of 2,4-dichloro-5-[5-(difluoromethoxy)-4-fluoro-1-methylpyrazol-3-yl]benzoic acid?
The InChIKey is CNVJOTWFEWHQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Cl2F3N2O3/c1-19-10(22-12(16)17)8(15)9(18-19)4-2-5(11(20)21)7(14)3-6(4)13/h2-3,12H,1H3,(H,20,21).
What are the key properties of 2,4-dichloro-5-[5-(difluoromethoxy)-4-fluoro-1-methylpyrazol-3-yl]benzoic acid?
2,4-dichloro-5-[5-(difluoromethoxy)-4-fluoro-1-methylpyrazol-3-yl]benzoic acid has a molecular weight of 355.10 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-5-[5-(difluoromethoxy)-4-fluoro-1-methylpyrazol-3-yl]benzoic acid is sourced from PubChem (CID 15672382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).