4-chloro-3-[4-chloro-5-(dibromomethyl)-2-fluorophenyl]-5-(difluoromethoxy)-1-methylpyrazole

C12H7Br2Cl2F3N2O — CID 15030570

IUPAC4-chloro-3-[4-chloro-5-(dibromomethyl)-2-fluorophenyl]-5-(difluoromethoxy)-1-methylpyrazole
SMILESCn1nc(-c2cc(C(Br)Br)c(Cl)cc2F)c(Cl)c1OC(F)F
InChIInChI=1S/C12H7Br2Cl2F3N2O/c1-21-11(22-12(18)19)8(16)9(20-21)5-2-4(10(13)14)6(15)3-7(5)17/h2-3,10,12H,1H3
InChIKeyDPDCMLBEAYCPGI-UHFFFAOYSA-N
MW482.91 g/mol
LogP5.92
Rot. Bonds4

About 4-chloro-3-[4-chloro-5-(dibromomethyl)-2-fluorophenyl]-5-(difluoromethoxy)-1-methylpyrazole

4-chloro-3-[4-chloro-5-(dibromomethyl)-2-fluorophenyl]-5-(difluoromethoxy)-1-methylpyrazole (PubChem CID 15030570) has the molecular formula C12H7Br2Cl2F3N2O and a molecular weight of 482.91 g/mol. Its IUPAC name is 4-chloro-3-[4-chloro-5-(dibromomethyl)-2-fluorophenyl]-5-(difluoromethoxy)-1-methylpyrazole.

Molecular Properties

Compound Name4-chloro-3-[4-chloro-5-(dibromomethyl)-2-fluorophenyl]-5-(difluoromethoxy)-1-methylpyrazole
PubChem CID15030570
Molecular FormulaC12H7Br2Cl2F3N2O
Molecular Weight482.91 g/mol
Exact Mass479.83
IUPAC Name4-chloro-3-[4-chloro-5-(dibromomethyl)-2-fluorophenyl]-5-(difluoromethoxy)-1-methylpyrazole
SMILESCn1nc(-c2cc(C(Br)Br)c(Cl)cc2F)c(Cl)c1OC(F)F
InChIInChI=1S/C12H7Br2Cl2F3N2O/c1-21-11(22-12(18)19)8(16)9(20-21)5-2-4(10(13)14)6(15)3-7(5)17/h2-3,10,12H,1H3
InChIKeyDPDCMLBEAYCPGI-UHFFFAOYSA-N
XLogP5.92
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.91
LogP ≤ 55.92
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-5-(dibromomethyl)-2-fluorophenyl]-5-(difluoromethoxy)-1-methylpyrazole?
The IUPAC name of 4-chloro-3-[4-chloro-5-(dibromomethyl)-2-fluorophenyl]-5-(difluoromethoxy)-1-methylpyrazole (CID 15030570) is 4-chloro-3-[4-chloro-5-(dibromomethyl)-2-fluorophenyl]-5-(difluoromethoxy)-1-methylpyrazole.
What is the SMILES notation for 4-chloro-3-[4-chloro-5-(dibromomethyl)-2-fluorophenyl]-5-(difluoromethoxy)-1-methylpyrazole?
The canonical SMILES for 4-chloro-3-[4-chloro-5-(dibromomethyl)-2-fluorophenyl]-5-(difluoromethoxy)-1-methylpyrazole is Cn1nc(-c2cc(C(Br)Br)c(Cl)cc2F)c(Cl)c1OC(F)F.
What is the InChIKey of 4-chloro-3-[4-chloro-5-(dibromomethyl)-2-fluorophenyl]-5-(difluoromethoxy)-1-methylpyrazole?
The InChIKey is DPDCMLBEAYCPGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Br2Cl2F3N2O/c1-21-11(22-12(18)19)8(16)9(20-21)5-2-4(10(13)14)6(15)3-7(5)17/h2-3,10,12H,1H3.
What are the key properties of 4-chloro-3-[4-chloro-5-(dibromomethyl)-2-fluorophenyl]-5-(difluoromethoxy)-1-methylpyrazole?
4-chloro-3-[4-chloro-5-(dibromomethyl)-2-fluorophenyl]-5-(difluoromethoxy)-1-methylpyrazole has a molecular weight of 482.91 g/mol, XLogP of 5.92, 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-5-(dibromomethyl)-2-fluorophenyl]-5-(difluoromethoxy)-1-methylpyrazole is sourced from PubChem (CID 15030570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).