4-chloro-3-[2,4-dichloro-5-(dibromomethyl)phenyl]-5-(difluoromethoxy)-1-methylpyrazole

C12H7Br2Cl3F2N2O — CID 15030571

IUPAC4-chloro-3-[2,4-dichloro-5-(dibromomethyl)phenyl]-5-(difluoromethoxy)-1-methylpyrazole
SMILESCn1nc(-c2cc(C(Br)Br)c(Cl)cc2Cl)c(Cl)c1OC(F)F
InChIInChI=1S/C12H7Br2Cl3F2N2O/c1-21-11(22-12(18)19)8(17)9(20-21)4-2-5(10(13)14)7(16)3-6(4)15/h2-3,10,12H,1H3
InChIKeyGPRSTKOEZSLIGO-UHFFFAOYSA-N
MW499.36 g/mol
LogP6.44
Rot. Bonds4

About 4-chloro-3-[2,4-dichloro-5-(dibromomethyl)phenyl]-5-(difluoromethoxy)-1-methylpyrazole

4-chloro-3-[2,4-dichloro-5-(dibromomethyl)phenyl]-5-(difluoromethoxy)-1-methylpyrazole (PubChem CID 15030571) has the molecular formula C12H7Br2Cl3F2N2O and a molecular weight of 499.36 g/mol. Its IUPAC name is 4-chloro-3-[2,4-dichloro-5-(dibromomethyl)phenyl]-5-(difluoromethoxy)-1-methylpyrazole.

Molecular Properties

Compound Name4-chloro-3-[2,4-dichloro-5-(dibromomethyl)phenyl]-5-(difluoromethoxy)-1-methylpyrazole
PubChem CID15030571
Molecular FormulaC12H7Br2Cl3F2N2O
Molecular Weight499.36 g/mol
Exact Mass495.80
IUPAC Name4-chloro-3-[2,4-dichloro-5-(dibromomethyl)phenyl]-5-(difluoromethoxy)-1-methylpyrazole
SMILESCn1nc(-c2cc(C(Br)Br)c(Cl)cc2Cl)c(Cl)c1OC(F)F
InChIInChI=1S/C12H7Br2Cl3F2N2O/c1-21-11(22-12(18)19)8(17)9(20-21)4-2-5(10(13)14)7(16)3-6(4)15/h2-3,10,12H,1H3
InChIKeyGPRSTKOEZSLIGO-UHFFFAOYSA-N
XLogP6.44
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.36
LogP ≤ 56.44
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-[2,4-dichloro-5-(dibromomethyl)phenyl]-5-(difluoromethoxy)-1-methylpyrazole?
The IUPAC name of 4-chloro-3-[2,4-dichloro-5-(dibromomethyl)phenyl]-5-(difluoromethoxy)-1-methylpyrazole (CID 15030571) is 4-chloro-3-[2,4-dichloro-5-(dibromomethyl)phenyl]-5-(difluoromethoxy)-1-methylpyrazole.
What is the SMILES notation for 4-chloro-3-[2,4-dichloro-5-(dibromomethyl)phenyl]-5-(difluoromethoxy)-1-methylpyrazole?
The canonical SMILES for 4-chloro-3-[2,4-dichloro-5-(dibromomethyl)phenyl]-5-(difluoromethoxy)-1-methylpyrazole is Cn1nc(-c2cc(C(Br)Br)c(Cl)cc2Cl)c(Cl)c1OC(F)F.
What is the InChIKey of 4-chloro-3-[2,4-dichloro-5-(dibromomethyl)phenyl]-5-(difluoromethoxy)-1-methylpyrazole?
The InChIKey is GPRSTKOEZSLIGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Br2Cl3F2N2O/c1-21-11(22-12(18)19)8(17)9(20-21)4-2-5(10(13)14)7(16)3-6(4)15/h2-3,10,12H,1H3.
What are the key properties of 4-chloro-3-[2,4-dichloro-5-(dibromomethyl)phenyl]-5-(difluoromethoxy)-1-methylpyrazole?
4-chloro-3-[2,4-dichloro-5-(dibromomethyl)phenyl]-5-(difluoromethoxy)-1-methylpyrazole has a molecular weight of 499.36 g/mol, XLogP of 6.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[2,4-dichloro-5-(dibromomethyl)phenyl]-5-(difluoromethoxy)-1-methylpyrazole is sourced from PubChem (CID 15030571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).