3-[3-(bromomethyl)-4-chlorophenyl]-4-chloro-5-(difluoromethoxy)-1-methylpyrazole

C12H9BrCl2F2N2O — CID 15220187

IUPAC3-[3-(bromomethyl)-4-chlorophenyl]-4-chloro-5-(difluoromethoxy)-1-methylpyrazole
SMILESCn1nc(-c2ccc(Cl)c(CBr)c2)c(Cl)c1OC(F)F
InChIInChI=1S/C12H9BrCl2F2N2O/c1-19-11(20-12(16)17)9(15)10(18-19)6-2-3-8(14)7(4-6)5-13/h2-4,12H,5H2,1H3
InChIKeyGPIUTETWNZWEHJ-UHFFFAOYSA-N
MW386.02 g/mol
LogP4.89
Rot. Bonds4

About 3-[3-(bromomethyl)-4-chlorophenyl]-4-chloro-5-(difluoromethoxy)-1-methylpyrazole

3-[3-(bromomethyl)-4-chlorophenyl]-4-chloro-5-(difluoromethoxy)-1-methylpyrazole (PubChem CID 15220187) has the molecular formula C12H9BrCl2F2N2O and a molecular weight of 386.02 g/mol. Its IUPAC name is 3-[3-(bromomethyl)-4-chlorophenyl]-4-chloro-5-(difluoromethoxy)-1-methylpyrazole.

Molecular Properties

Compound Name3-[3-(bromomethyl)-4-chlorophenyl]-4-chloro-5-(difluoromethoxy)-1-methylpyrazole
PubChem CID15220187
Molecular FormulaC12H9BrCl2F2N2O
Molecular Weight386.02 g/mol
Exact Mass383.92
IUPAC Name3-[3-(bromomethyl)-4-chlorophenyl]-4-chloro-5-(difluoromethoxy)-1-methylpyrazole
SMILESCn1nc(-c2ccc(Cl)c(CBr)c2)c(Cl)c1OC(F)F
InChIInChI=1S/C12H9BrCl2F2N2O/c1-19-11(20-12(16)17)9(15)10(18-19)6-2-3-8(14)7(4-6)5-13/h2-4,12H,5H2,1H3
InChIKeyGPIUTETWNZWEHJ-UHFFFAOYSA-N
XLogP4.89
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.02
LogP ≤ 54.89
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 3-[3-(bromomethyl)-4-chlorophenyl]-4-chloro-5-(difluoromethoxy)-1-methylpyrazole?
The IUPAC name of 3-[3-(bromomethyl)-4-chlorophenyl]-4-chloro-5-(difluoromethoxy)-1-methylpyrazole (CID 15220187) is 3-[3-(bromomethyl)-4-chlorophenyl]-4-chloro-5-(difluoromethoxy)-1-methylpyrazole.
What is the SMILES notation for 3-[3-(bromomethyl)-4-chlorophenyl]-4-chloro-5-(difluoromethoxy)-1-methylpyrazole?
The canonical SMILES for 3-[3-(bromomethyl)-4-chlorophenyl]-4-chloro-5-(difluoromethoxy)-1-methylpyrazole is Cn1nc(-c2ccc(Cl)c(CBr)c2)c(Cl)c1OC(F)F.
What is the InChIKey of 3-[3-(bromomethyl)-4-chlorophenyl]-4-chloro-5-(difluoromethoxy)-1-methylpyrazole?
The InChIKey is GPIUTETWNZWEHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrCl2F2N2O/c1-19-11(20-12(16)17)9(15)10(18-19)6-2-3-8(14)7(4-6)5-13/h2-4,12H,5H2,1H3.
What are the key properties of 3-[3-(bromomethyl)-4-chlorophenyl]-4-chloro-5-(difluoromethoxy)-1-methylpyrazole?
3-[3-(bromomethyl)-4-chlorophenyl]-4-chloro-5-(difluoromethoxy)-1-methylpyrazole has a molecular weight of 386.02 g/mol, XLogP of 4.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(bromomethyl)-4-chlorophenyl]-4-chloro-5-(difluoromethoxy)-1-methylpyrazole is sourced from PubChem (CID 15220187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).