5-[5-bromo-2-(difluoromethoxy)phenyl]-4-nitro-1H-pyrazole

C10H6BrF2N3O3 — CID 129178213

IUPAC5-[5-bromo-2-(difluoromethoxy)phenyl]-4-nitro-1H-pyrazole
SMILESO=[N+]([O-])c1cn[nH]c1-c1cc(Br)ccc1OC(F)F
InChIInChI=1S/C10H6BrF2N3O3/c11-5-1-2-8(19-10(12)13)6(3-5)9-7(16(17)18)4-14-15-9/h1-4,10H,(H,14,15)
InChIKeyLDNHRACXWAJTLI-UHFFFAOYSA-N
MW334.08 g/mol
LogP3.35
Rot. Bonds4

About 5-[5-bromo-2-(difluoromethoxy)phenyl]-4-nitro-1H-pyrazole

5-[5-bromo-2-(difluoromethoxy)phenyl]-4-nitro-1H-pyrazole (PubChem CID 129178213) has the molecular formula C10H6BrF2N3O3 and a molecular weight of 334.08 g/mol. Its IUPAC name is 5-[5-bromo-2-(difluoromethoxy)phenyl]-4-nitro-1H-pyrazole.

Molecular Properties

Compound Name5-[5-bromo-2-(difluoromethoxy)phenyl]-4-nitro-1H-pyrazole
PubChem CID129178213
Molecular FormulaC10H6BrF2N3O3
Molecular Weight334.08 g/mol
Exact Mass332.96
IUPAC Name5-[5-bromo-2-(difluoromethoxy)phenyl]-4-nitro-1H-pyrazole
SMILESO=[N+]([O-])c1cn[nH]c1-c1cc(Br)ccc1OC(F)F
InChIInChI=1S/C10H6BrF2N3O3/c11-5-1-2-8(19-10(12)13)6(3-5)9-7(16(17)18)4-14-15-9/h1-4,10H,(H,14,15)
InChIKeyLDNHRACXWAJTLI-UHFFFAOYSA-N
XLogP3.35
TPSA81.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.08
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

5-[5-bromo-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-amine
CID 130358930
5-[5-chloro-2-(difluoromethoxy)phenyl]-4-nitro-1H-pyrazole
CID 130358991
2-[[5-[5-Bromo-2-(difluoromethoxy)phenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane
CID 140912303
5-[2-(difluoromethoxy)-5-methylphenyl]-4-nitro-1H-pyrazole
CID 142427567
CID 162720215
CID 162720215
2-[[3-[5-bromo-2-(difluoromethoxy)phenyl]-4-nitro-1H-pyrazol-5-yl]methoxy]ethyl-trimethylsilane
CID 173907010
5-[[5-bromo-2-(difluoromethoxy)phenyl]-(2-trimethylsilylethoxy)methyl]-1H-pyrazol-4-amine
CID 173907015
5-(2-methoxyphenyl)-4-nitroso-1H-pyrazole
CID 166442035
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1H-pyrazol-4-amine
CID 43776829
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(1H-pyrazol-5-yl)methanamine
CID 61283906
5-[2-(difluoromethoxy)phenyl]-4-nitro-1H-pyrazole
CID 61394765
5-[4-(difluoromethoxy)phenyl]-4-nitro-1H-pyrazole
CID 61394825

Frequently Asked Questions

What is the IUPAC name of 5-[5-bromo-2-(difluoromethoxy)phenyl]-4-nitro-1H-pyrazole?
The IUPAC name of 5-[5-bromo-2-(difluoromethoxy)phenyl]-4-nitro-1H-pyrazole (CID 129178213) is 5-[5-bromo-2-(difluoromethoxy)phenyl]-4-nitro-1H-pyrazole.
What is the SMILES notation for 5-[5-bromo-2-(difluoromethoxy)phenyl]-4-nitro-1H-pyrazole?
The canonical SMILES for 5-[5-bromo-2-(difluoromethoxy)phenyl]-4-nitro-1H-pyrazole is O=[N+]([O-])c1cn[nH]c1-c1cc(Br)ccc1OC(F)F.
What is the InChIKey of 5-[5-bromo-2-(difluoromethoxy)phenyl]-4-nitro-1H-pyrazole?
The InChIKey is LDNHRACXWAJTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrF2N3O3/c11-5-1-2-8(19-10(12)13)6(3-5)9-7(16(17)18)4-14-15-9/h1-4,10H,(H,14,15).
What are the key properties of 5-[5-bromo-2-(difluoromethoxy)phenyl]-4-nitro-1H-pyrazole?
5-[5-bromo-2-(difluoromethoxy)phenyl]-4-nitro-1H-pyrazole has a molecular weight of 334.08 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-bromo-2-(difluoromethoxy)phenyl]-4-nitro-1H-pyrazole is sourced from PubChem (CID 129178213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).