1-[(3-bromo-5-fluoro-4-isocyanophenyl)methyl]pyrazole

C11H7BrFN3 — CID 155654720

IUPAC1-[(3-bromo-5-fluoro-4-isocyanophenyl)methyl]pyrazole
SMILES[C-]#[N+]c1c(F)cc(Cn2cccn2)cc1Br
InChIInChI=1S/C11H7BrFN3/c1-14-11-9(12)5-8(6-10(11)13)7-16-4-2-3-15-16/h2-6H,7H2
InChIKeyGFLMIFRAFMLBEG-UHFFFAOYSA-N
MW280.10 g/mol
LogP3.38
Rot. Bonds2

About 1-[(3-bromo-5-fluoro-4-isocyanophenyl)methyl]pyrazole

1-[(3-bromo-5-fluoro-4-isocyanophenyl)methyl]pyrazole (PubChem CID 155654720) has the molecular formula C11H7BrFN3 and a molecular weight of 280.10 g/mol. Its IUPAC name is 1-[(3-bromo-5-fluoro-4-isocyanophenyl)methyl]pyrazole.

Molecular Properties

Compound Name1-[(3-bromo-5-fluoro-4-isocyanophenyl)methyl]pyrazole
PubChem CID155654720
Molecular FormulaC11H7BrFN3
Molecular Weight280.10 g/mol
Exact Mass278.98
IUPAC Name1-[(3-bromo-5-fluoro-4-isocyanophenyl)methyl]pyrazole
SMILES[C-]#[N+]c1c(F)cc(Cn2cccn2)cc1Br
InChIInChI=1S/C11H7BrFN3/c1-14-11-9(12)5-8(6-10(11)13)7-16-4-2-3-15-16/h2-6H,7H2
InChIKeyGFLMIFRAFMLBEG-UHFFFAOYSA-N
XLogP3.38
TPSA22.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.10
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-5-fluoro-4-isocyanophenyl)methyl]pyrazole?
The IUPAC name of 1-[(3-bromo-5-fluoro-4-isocyanophenyl)methyl]pyrazole (CID 155654720) is 1-[(3-bromo-5-fluoro-4-isocyanophenyl)methyl]pyrazole.
What is the SMILES notation for 1-[(3-bromo-5-fluoro-4-isocyanophenyl)methyl]pyrazole?
The canonical SMILES for 1-[(3-bromo-5-fluoro-4-isocyanophenyl)methyl]pyrazole is [C-]#[N+]c1c(F)cc(Cn2cccn2)cc1Br.
What is the InChIKey of 1-[(3-bromo-5-fluoro-4-isocyanophenyl)methyl]pyrazole?
The InChIKey is GFLMIFRAFMLBEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrFN3/c1-14-11-9(12)5-8(6-10(11)13)7-16-4-2-3-15-16/h2-6H,7H2.
What are the key properties of 1-[(3-bromo-5-fluoro-4-isocyanophenyl)methyl]pyrazole?
1-[(3-bromo-5-fluoro-4-isocyanophenyl)methyl]pyrazole has a molecular weight of 280.10 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-5-fluoro-4-isocyanophenyl)methyl]pyrazole is sourced from PubChem (CID 155654720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).