4-bromo-1-[(4-fluoro-3-nitrophenyl)methyl]pyrazole

C10H7BrFN3O2 — CID 156599993

IUPAC4-bromo-1-[(4-fluoro-3-nitrophenyl)methyl]pyrazole
SMILESO=[N+]([O-])c1cc(Cn2cc(Br)cn2)ccc1F
InChIInChI=1S/C10H7BrFN3O2/c11-8-4-13-14(6-8)5-7-1-2-9(12)10(3-7)15(16)17/h1-4,6H,5H2
InChIKeyPNHXRRBJUIGZHW-UHFFFAOYSA-N
MW300.09 g/mol
LogP2.74
Rot. Bonds3

About 4-bromo-1-[(4-fluoro-3-nitrophenyl)methyl]pyrazole

4-bromo-1-[(4-fluoro-3-nitrophenyl)methyl]pyrazole (PubChem CID 156599993) has the molecular formula C10H7BrFN3O2 and a molecular weight of 300.09 g/mol. Its IUPAC name is 4-bromo-1-[(4-fluoro-3-nitrophenyl)methyl]pyrazole.

Molecular Properties

Compound Name4-bromo-1-[(4-fluoro-3-nitrophenyl)methyl]pyrazole
PubChem CID156599993
Molecular FormulaC10H7BrFN3O2
Molecular Weight300.09 g/mol
Exact Mass298.97
IUPAC Name4-bromo-1-[(4-fluoro-3-nitrophenyl)methyl]pyrazole
SMILESO=[N+]([O-])c1cc(Cn2cc(Br)cn2)ccc1F
InChIInChI=1S/C10H7BrFN3O2/c11-8-4-13-14(6-8)5-7-1-2-9(12)10(3-7)15(16)17/h1-4,6H,5H2
InChIKeyPNHXRRBJUIGZHW-UHFFFAOYSA-N
XLogP2.74
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.09
LogP ≤ 52.74
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[(4-fluoro-3-nitrophenyl)methyl]pyrazole?
The IUPAC name of 4-bromo-1-[(4-fluoro-3-nitrophenyl)methyl]pyrazole (CID 156599993) is 4-bromo-1-[(4-fluoro-3-nitrophenyl)methyl]pyrazole.
What is the SMILES notation for 4-bromo-1-[(4-fluoro-3-nitrophenyl)methyl]pyrazole?
The canonical SMILES for 4-bromo-1-[(4-fluoro-3-nitrophenyl)methyl]pyrazole is O=[N+]([O-])c1cc(Cn2cc(Br)cn2)ccc1F.
What is the InChIKey of 4-bromo-1-[(4-fluoro-3-nitrophenyl)methyl]pyrazole?
The InChIKey is PNHXRRBJUIGZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrFN3O2/c11-8-4-13-14(6-8)5-7-1-2-9(12)10(3-7)15(16)17/h1-4,6H,5H2.
What are the key properties of 4-bromo-1-[(4-fluoro-3-nitrophenyl)methyl]pyrazole?
4-bromo-1-[(4-fluoro-3-nitrophenyl)methyl]pyrazole has a molecular weight of 300.09 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[(4-fluoro-3-nitrophenyl)methyl]pyrazole is sourced from PubChem (CID 156599993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).