4-chloro-3-[4-chloro-3-(dibromomethyl)phenyl]-5-(difluoromethoxy)-1-methylpyrazole

C12H8Br2Cl2F2N2O — CID 15220188

IUPAC4-chloro-3-[4-chloro-3-(dibromomethyl)phenyl]-5-(difluoromethoxy)-1-methylpyrazole
SMILESCn1nc(-c2ccc(Cl)c(C(Br)Br)c2)c(Cl)c1OC(F)F
InChIInChI=1S/C12H8Br2Cl2F2N2O/c1-20-11(21-12(17)18)8(16)9(19-20)5-2-3-7(15)6(4-5)10(13)14/h2-4,10,12H,1H3
InChIKeyNGQBUPJGFNNHLC-UHFFFAOYSA-N
MW464.92 g/mol
LogP5.78
Rot. Bonds4

About 4-chloro-3-[4-chloro-3-(dibromomethyl)phenyl]-5-(difluoromethoxy)-1-methylpyrazole

4-chloro-3-[4-chloro-3-(dibromomethyl)phenyl]-5-(difluoromethoxy)-1-methylpyrazole (PubChem CID 15220188) has the molecular formula C12H8Br2Cl2F2N2O and a molecular weight of 464.92 g/mol. Its IUPAC name is 4-chloro-3-[4-chloro-3-(dibromomethyl)phenyl]-5-(difluoromethoxy)-1-methylpyrazole.

Molecular Properties

Compound Name4-chloro-3-[4-chloro-3-(dibromomethyl)phenyl]-5-(difluoromethoxy)-1-methylpyrazole
PubChem CID15220188
Molecular FormulaC12H8Br2Cl2F2N2O
Molecular Weight464.92 g/mol
Exact Mass461.83
IUPAC Name4-chloro-3-[4-chloro-3-(dibromomethyl)phenyl]-5-(difluoromethoxy)-1-methylpyrazole
SMILESCn1nc(-c2ccc(Cl)c(C(Br)Br)c2)c(Cl)c1OC(F)F
InChIInChI=1S/C12H8Br2Cl2F2N2O/c1-20-11(21-12(17)18)8(16)9(19-20)5-2-3-7(15)6(4-5)10(13)14/h2-4,10,12H,1H3
InChIKeyNGQBUPJGFNNHLC-UHFFFAOYSA-N
XLogP5.78
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.92
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[4-chloro-3-(dibromomethyl)phenyl]-5-(difluoromethoxy)-1-methylpyrazole?
The IUPAC name of 4-chloro-3-[4-chloro-3-(dibromomethyl)phenyl]-5-(difluoromethoxy)-1-methylpyrazole (CID 15220188) is 4-chloro-3-[4-chloro-3-(dibromomethyl)phenyl]-5-(difluoromethoxy)-1-methylpyrazole.
What is the SMILES notation for 4-chloro-3-[4-chloro-3-(dibromomethyl)phenyl]-5-(difluoromethoxy)-1-methylpyrazole?
The canonical SMILES for 4-chloro-3-[4-chloro-3-(dibromomethyl)phenyl]-5-(difluoromethoxy)-1-methylpyrazole is Cn1nc(-c2ccc(Cl)c(C(Br)Br)c2)c(Cl)c1OC(F)F.
What is the InChIKey of 4-chloro-3-[4-chloro-3-(dibromomethyl)phenyl]-5-(difluoromethoxy)-1-methylpyrazole?
The InChIKey is NGQBUPJGFNNHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Br2Cl2F2N2O/c1-20-11(21-12(17)18)8(16)9(19-20)5-2-3-7(15)6(4-5)10(13)14/h2-4,10,12H,1H3.
What are the key properties of 4-chloro-3-[4-chloro-3-(dibromomethyl)phenyl]-5-(difluoromethoxy)-1-methylpyrazole?
4-chloro-3-[4-chloro-3-(dibromomethyl)phenyl]-5-(difluoromethoxy)-1-methylpyrazole has a molecular weight of 464.92 g/mol, XLogP of 5.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[4-chloro-3-(dibromomethyl)phenyl]-5-(difluoromethoxy)-1-methylpyrazole is sourced from PubChem (CID 15220188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).