4-chloro-5-[4-chloro-5-(2-chloroprop-2-enoxy)-2-fluorophenyl]-2-methylpyrazole-3-carbonitrile

C14H9Cl3FN3O — CID 22447033

IUPAC4-chloro-5-[4-chloro-5-(2-chloroprop-2-enoxy)-2-fluorophenyl]-2-methylpyrazole-3-carbonitrile
SMILESC=C(Cl)COc1cc(-c2nn(C)c(C#N)c2Cl)c(F)cc1Cl
InChIInChI=1S/C14H9Cl3FN3O/c1-7(15)6-22-12-3-8(10(18)4-9(12)16)14-13(17)11(5-19)21(2)20-14/h3-4H,1,6H2,2H3
InChIKeyIYKTXJUGGADYBZ-UHFFFAOYSA-N
MW360.60 g/mol
LogP4.54
Rot. Bonds4

About 4-chloro-5-[4-chloro-5-(2-chloroprop-2-enoxy)-2-fluorophenyl]-2-methylpyrazole-3-carbonitrile

4-chloro-5-[4-chloro-5-(2-chloroprop-2-enoxy)-2-fluorophenyl]-2-methylpyrazole-3-carbonitrile (PubChem CID 22447033) has the molecular formula C14H9Cl3FN3O and a molecular weight of 360.60 g/mol. Its IUPAC name is 4-chloro-5-[4-chloro-5-(2-chloroprop-2-enoxy)-2-fluorophenyl]-2-methylpyrazole-3-carbonitrile.

Molecular Properties

Compound Name4-chloro-5-[4-chloro-5-(2-chloroprop-2-enoxy)-2-fluorophenyl]-2-methylpyrazole-3-carbonitrile
PubChem CID22447033
Molecular FormulaC14H9Cl3FN3O
Molecular Weight360.60 g/mol
Exact Mass358.98
IUPAC Name4-chloro-5-[4-chloro-5-(2-chloroprop-2-enoxy)-2-fluorophenyl]-2-methylpyrazole-3-carbonitrile
SMILESC=C(Cl)COc1cc(-c2nn(C)c(C#N)c2Cl)c(F)cc1Cl
InChIInChI=1S/C14H9Cl3FN3O/c1-7(15)6-22-12-3-8(10(18)4-9(12)16)14-13(17)11(5-19)21(2)20-14/h3-4H,1,6H2,2H3
InChIKeyIYKTXJUGGADYBZ-UHFFFAOYSA-N
XLogP4.54
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.60
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[4-chloro-5-(2-chloroprop-2-enoxy)-2-fluorophenyl]-2-methylpyrazole-3-carbonitrile?
The IUPAC name of 4-chloro-5-[4-chloro-5-(2-chloroprop-2-enoxy)-2-fluorophenyl]-2-methylpyrazole-3-carbonitrile (CID 22447033) is 4-chloro-5-[4-chloro-5-(2-chloroprop-2-enoxy)-2-fluorophenyl]-2-methylpyrazole-3-carbonitrile.
What is the SMILES notation for 4-chloro-5-[4-chloro-5-(2-chloroprop-2-enoxy)-2-fluorophenyl]-2-methylpyrazole-3-carbonitrile?
The canonical SMILES for 4-chloro-5-[4-chloro-5-(2-chloroprop-2-enoxy)-2-fluorophenyl]-2-methylpyrazole-3-carbonitrile is C=C(Cl)COc1cc(-c2nn(C)c(C#N)c2Cl)c(F)cc1Cl.
What is the InChIKey of 4-chloro-5-[4-chloro-5-(2-chloroprop-2-enoxy)-2-fluorophenyl]-2-methylpyrazole-3-carbonitrile?
The InChIKey is IYKTXJUGGADYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl3FN3O/c1-7(15)6-22-12-3-8(10(18)4-9(12)16)14-13(17)11(5-19)21(2)20-14/h3-4H,1,6H2,2H3.
What are the key properties of 4-chloro-5-[4-chloro-5-(2-chloroprop-2-enoxy)-2-fluorophenyl]-2-methylpyrazole-3-carbonitrile?
4-chloro-5-[4-chloro-5-(2-chloroprop-2-enoxy)-2-fluorophenyl]-2-methylpyrazole-3-carbonitrile has a molecular weight of 360.60 g/mol, XLogP of 4.54, 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-5-(2-chloroprop-2-enoxy)-2-fluorophenyl]-2-methylpyrazole-3-carbonitrile is sourced from PubChem (CID 22447033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).