4-chloro-5-[4-chloro-2-fluoro-5-(2-methylprop-2-enoxy)phenyl]-2-methylpyrazole-3-carbonitrile

C15H12Cl2FN3O — CID 18936026

IUPAC4-chloro-5-[4-chloro-2-fluoro-5-(2-methylprop-2-enoxy)phenyl]-2-methylpyrazole-3-carbonitrile
SMILESC=C(C)COc1cc(-c2nn(C)c(C#N)c2Cl)c(F)cc1Cl
InChIInChI=1S/C15H12Cl2FN3O/c1-8(2)7-22-13-4-9(11(18)5-10(13)16)15-14(17)12(6-19)21(3)20-15/h4-5H,1,7H2,2-3H3
InChIKeyXCNNBEQMYPSFNL-UHFFFAOYSA-N
MW340.19 g/mol
LogP4.36
Rot. Bonds4

About 4-chloro-5-[4-chloro-2-fluoro-5-(2-methylprop-2-enoxy)phenyl]-2-methylpyrazole-3-carbonitrile

4-chloro-5-[4-chloro-2-fluoro-5-(2-methylprop-2-enoxy)phenyl]-2-methylpyrazole-3-carbonitrile (PubChem CID 18936026) has the molecular formula C15H12Cl2FN3O and a molecular weight of 340.19 g/mol. Its IUPAC name is 4-chloro-5-[4-chloro-2-fluoro-5-(2-methylprop-2-enoxy)phenyl]-2-methylpyrazole-3-carbonitrile.

Molecular Properties

Compound Name4-chloro-5-[4-chloro-2-fluoro-5-(2-methylprop-2-enoxy)phenyl]-2-methylpyrazole-3-carbonitrile
PubChem CID18936026
Molecular FormulaC15H12Cl2FN3O
Molecular Weight340.19 g/mol
Exact Mass339.03
IUPAC Name4-chloro-5-[4-chloro-2-fluoro-5-(2-methylprop-2-enoxy)phenyl]-2-methylpyrazole-3-carbonitrile
SMILESC=C(C)COc1cc(-c2nn(C)c(C#N)c2Cl)c(F)cc1Cl
InChIInChI=1S/C15H12Cl2FN3O/c1-8(2)7-22-13-4-9(11(18)5-10(13)16)15-14(17)12(6-19)21(3)20-15/h4-5H,1,7H2,2-3H3
InChIKeyXCNNBEQMYPSFNL-UHFFFAOYSA-N
XLogP4.36
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.19
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-chloro-5-[4-chloro-2-fluoro-5-(2-methylprop-2-enoxy)phenyl]-2-methylpyrazole-3-carbonitrile 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 4-chloro-5-[4-chloro-2-fluoro-5-(2-methylprop-2-enoxy)phenyl]-2-methylpyrazole-3-carbonitrile?
The IUPAC name of 4-chloro-5-[4-chloro-2-fluoro-5-(2-methylprop-2-enoxy)phenyl]-2-methylpyrazole-3-carbonitrile (CID 18936026) is 4-chloro-5-[4-chloro-2-fluoro-5-(2-methylprop-2-enoxy)phenyl]-2-methylpyrazole-3-carbonitrile.
What is the SMILES notation for 4-chloro-5-[4-chloro-2-fluoro-5-(2-methylprop-2-enoxy)phenyl]-2-methylpyrazole-3-carbonitrile?
The canonical SMILES for 4-chloro-5-[4-chloro-2-fluoro-5-(2-methylprop-2-enoxy)phenyl]-2-methylpyrazole-3-carbonitrile is C=C(C)COc1cc(-c2nn(C)c(C#N)c2Cl)c(F)cc1Cl.
What is the InChIKey of 4-chloro-5-[4-chloro-2-fluoro-5-(2-methylprop-2-enoxy)phenyl]-2-methylpyrazole-3-carbonitrile?
The InChIKey is XCNNBEQMYPSFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2FN3O/c1-8(2)7-22-13-4-9(11(18)5-10(13)16)15-14(17)12(6-19)21(3)20-15/h4-5H,1,7H2,2-3H3.
What are the key properties of 4-chloro-5-[4-chloro-2-fluoro-5-(2-methylprop-2-enoxy)phenyl]-2-methylpyrazole-3-carbonitrile?
4-chloro-5-[4-chloro-2-fluoro-5-(2-methylprop-2-enoxy)phenyl]-2-methylpyrazole-3-carbonitrile has a molecular weight of 340.19 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[4-chloro-2-fluoro-5-(2-methylprop-2-enoxy)phenyl]-2-methylpyrazole-3-carbonitrile is sourced from PubChem (CID 18936026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).