4-bromo-3-(4-chloro-2-fluoro-5-nitrophenyl)-5-(difluoromethoxy)-1-methylpyrazole

C11H6BrClF3N3O3 — CID 11729081

IUPAC4-bromo-3-(4-chloro-2-fluoro-5-nitrophenyl)-5-(difluoromethoxy)-1-methylpyrazole
SMILESCn1nc(-c2cc([N+](=O)[O-])c(Cl)cc2F)c(Br)c1OC(F)F
InChIInChI=1S/C11H6BrClF3N3O3/c1-18-10(22-11(15)16)8(12)9(17-18)4-2-7(19(20)21)5(13)3-6(4)14/h2-3,11H,1H3
InChIKeyBGRDUIMTJYNXDN-UHFFFAOYSA-N
MW400.54 g/mol
LogP4.15
Rot. Bonds4

About 4-bromo-3-(4-chloro-2-fluoro-5-nitrophenyl)-5-(difluoromethoxy)-1-methylpyrazole

4-bromo-3-(4-chloro-2-fluoro-5-nitrophenyl)-5-(difluoromethoxy)-1-methylpyrazole (PubChem CID 11729081) has the molecular formula C11H6BrClF3N3O3 and a molecular weight of 400.54 g/mol. Its IUPAC name is 4-bromo-3-(4-chloro-2-fluoro-5-nitrophenyl)-5-(difluoromethoxy)-1-methylpyrazole.

Molecular Properties

Compound Name4-bromo-3-(4-chloro-2-fluoro-5-nitrophenyl)-5-(difluoromethoxy)-1-methylpyrazole
PubChem CID11729081
Molecular FormulaC11H6BrClF3N3O3
Molecular Weight400.54 g/mol
Exact Mass398.92
IUPAC Name4-bromo-3-(4-chloro-2-fluoro-5-nitrophenyl)-5-(difluoromethoxy)-1-methylpyrazole
SMILESCn1nc(-c2cc([N+](=O)[O-])c(Cl)cc2F)c(Br)c1OC(F)F
InChIInChI=1S/C11H6BrClF3N3O3/c1-18-10(22-11(15)16)8(12)9(17-18)4-2-7(19(20)21)5(13)3-6(4)14/h2-3,11H,1H3
InChIKeyBGRDUIMTJYNXDN-UHFFFAOYSA-N
XLogP4.15
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(4-chloro-2-fluoro-5-nitrophenyl)-5-(difluoromethoxy)-1-methylpyrazole?
The IUPAC name of 4-bromo-3-(4-chloro-2-fluoro-5-nitrophenyl)-5-(difluoromethoxy)-1-methylpyrazole (CID 11729081) is 4-bromo-3-(4-chloro-2-fluoro-5-nitrophenyl)-5-(difluoromethoxy)-1-methylpyrazole.
What is the SMILES notation for 4-bromo-3-(4-chloro-2-fluoro-5-nitrophenyl)-5-(difluoromethoxy)-1-methylpyrazole?
The canonical SMILES for 4-bromo-3-(4-chloro-2-fluoro-5-nitrophenyl)-5-(difluoromethoxy)-1-methylpyrazole is Cn1nc(-c2cc([N+](=O)[O-])c(Cl)cc2F)c(Br)c1OC(F)F.
What is the InChIKey of 4-bromo-3-(4-chloro-2-fluoro-5-nitrophenyl)-5-(difluoromethoxy)-1-methylpyrazole?
The InChIKey is BGRDUIMTJYNXDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrClF3N3O3/c1-18-10(22-11(15)16)8(12)9(17-18)4-2-7(19(20)21)5(13)3-6(4)14/h2-3,11H,1H3.
What are the key properties of 4-bromo-3-(4-chloro-2-fluoro-5-nitrophenyl)-5-(difluoromethoxy)-1-methylpyrazole?
4-bromo-3-(4-chloro-2-fluoro-5-nitrophenyl)-5-(difluoromethoxy)-1-methylpyrazole has a molecular weight of 400.54 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(4-chloro-2-fluoro-5-nitrophenyl)-5-(difluoromethoxy)-1-methylpyrazole is sourced from PubChem (CID 11729081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).