4-(bromomethyl)-3-(difluoromethyl)-1-methylpyrazole

C6H7BrF2N2 — CID 75481199

IUPAC4-(bromomethyl)-3-(difluoromethyl)-1-methylpyrazole
SMILESCn1cc(CBr)c(C(F)F)n1
InChIInChI=1S/C6H7BrF2N2/c1-11-3-4(2-7)5(10-11)6(8)9/h3,6H,2H2,1H3
InChIKeyCHYFCXVZKDSFGB-UHFFFAOYSA-N
MW225.04 g/mol
LogP2.25
Rot. Bonds2

About 4-(bromomethyl)-3-(difluoromethyl)-1-methylpyrazole

4-(bromomethyl)-3-(difluoromethyl)-1-methylpyrazole (PubChem CID 75481199) has the molecular formula C6H7BrF2N2 and a molecular weight of 225.04 g/mol. Its IUPAC name is 4-(bromomethyl)-3-(difluoromethyl)-1-methylpyrazole.

Molecular Properties

Compound Name4-(bromomethyl)-3-(difluoromethyl)-1-methylpyrazole
PubChem CID75481199
Molecular FormulaC6H7BrF2N2
Molecular Weight225.04 g/mol
Exact Mass223.98
IUPAC Name4-(bromomethyl)-3-(difluoromethyl)-1-methylpyrazole
SMILESCn1cc(CBr)c(C(F)F)n1
InChIInChI=1S/C6H7BrF2N2/c1-11-3-4(2-7)5(10-11)6(8)9/h3,6H,2H2,1H3
InChIKeyCHYFCXVZKDSFGB-UHFFFAOYSA-N
XLogP2.25
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.04
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-3-(difluoromethyl)-1-methylpyrazole?
The IUPAC name of 4-(bromomethyl)-3-(difluoromethyl)-1-methylpyrazole (CID 75481199) is 4-(bromomethyl)-3-(difluoromethyl)-1-methylpyrazole.
What is the SMILES notation for 4-(bromomethyl)-3-(difluoromethyl)-1-methylpyrazole?
The canonical SMILES for 4-(bromomethyl)-3-(difluoromethyl)-1-methylpyrazole is Cn1cc(CBr)c(C(F)F)n1.
What is the InChIKey of 4-(bromomethyl)-3-(difluoromethyl)-1-methylpyrazole?
The InChIKey is CHYFCXVZKDSFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BrF2N2/c1-11-3-4(2-7)5(10-11)6(8)9/h3,6H,2H2,1H3.
What are the key properties of 4-(bromomethyl)-3-(difluoromethyl)-1-methylpyrazole?
4-(bromomethyl)-3-(difluoromethyl)-1-methylpyrazole has a molecular weight of 225.04 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-3-(difluoromethyl)-1-methylpyrazole is sourced from PubChem (CID 75481199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).