4-bromo-1-[(3-fluorophenyl)methyl]-5-methyl-3-nitropyrazole

C11H9BrFN3O2 — CID 15942924

IUPAC4-bromo-1-[(3-fluorophenyl)methyl]-5-methyl-3-nitropyrazole
SMILESCc1c(Br)c([N+](=O)[O-])nn1Cc1cccc(F)c1
InChIInChI=1S/C11H9BrFN3O2/c1-7-10(12)11(16(17)18)14-15(7)6-8-3-2-4-9(13)5-8/h2-5H,6H2,1H3
InChIKeyHMXVDZYUWOPUFC-UHFFFAOYSA-N
MW314.11 g/mol
LogP3.05
Rot. Bonds3

About 4-bromo-1-[(3-fluorophenyl)methyl]-5-methyl-3-nitropyrazole

4-bromo-1-[(3-fluorophenyl)methyl]-5-methyl-3-nitropyrazole (PubChem CID 15942924) has the molecular formula C11H9BrFN3O2 and a molecular weight of 314.11 g/mol. Its IUPAC name is 4-bromo-1-[(3-fluorophenyl)methyl]-5-methyl-3-nitropyrazole.

Molecular Properties

Compound Name4-bromo-1-[(3-fluorophenyl)methyl]-5-methyl-3-nitropyrazole
PubChem CID15942924
Molecular FormulaC11H9BrFN3O2
Molecular Weight314.11 g/mol
Exact Mass312.99
IUPAC Name4-bromo-1-[(3-fluorophenyl)methyl]-5-methyl-3-nitropyrazole
SMILESCc1c(Br)c([N+](=O)[O-])nn1Cc1cccc(F)c1
InChIInChI=1S/C11H9BrFN3O2/c1-7-10(12)11(16(17)18)14-15(7)6-8-3-2-4-9(13)5-8/h2-5H,6H2,1H3
InChIKeyHMXVDZYUWOPUFC-UHFFFAOYSA-N
XLogP3.05
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.11
LogP ≤ 53.05
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-[(3-fluorophenyl)methyl]-5-methyl-3-nitropyrazole?
The IUPAC name of 4-bromo-1-[(3-fluorophenyl)methyl]-5-methyl-3-nitropyrazole (CID 15942924) is 4-bromo-1-[(3-fluorophenyl)methyl]-5-methyl-3-nitropyrazole.
What is the SMILES notation for 4-bromo-1-[(3-fluorophenyl)methyl]-5-methyl-3-nitropyrazole?
The canonical SMILES for 4-bromo-1-[(3-fluorophenyl)methyl]-5-methyl-3-nitropyrazole is Cc1c(Br)c([N+](=O)[O-])nn1Cc1cccc(F)c1.
What is the InChIKey of 4-bromo-1-[(3-fluorophenyl)methyl]-5-methyl-3-nitropyrazole?
The InChIKey is HMXVDZYUWOPUFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrFN3O2/c1-7-10(12)11(16(17)18)14-15(7)6-8-3-2-4-9(13)5-8/h2-5H,6H2,1H3.
What are the key properties of 4-bromo-1-[(3-fluorophenyl)methyl]-5-methyl-3-nitropyrazole?
4-bromo-1-[(3-fluorophenyl)methyl]-5-methyl-3-nitropyrazole has a molecular weight of 314.11 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[(3-fluorophenyl)methyl]-5-methyl-3-nitropyrazole is sourced from PubChem (CID 15942924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).