5-(bromomethyl)-4-chloro-1-(2-ethylperoxyethyl)-3-(trifluoromethyl)pyrazole

C9H11BrClF3N2O2 — CID 89032436

IUPAC5-(bromomethyl)-4-chloro-1-(2-ethylperoxyethyl)-3-(trifluoromethyl)pyrazole
SMILESCCOOCCn1nc(C(F)(F)F)c(Cl)c1CBr
InChIInChI=1S/C9H11BrClF3N2O2/c1-2-17-18-4-3-16-6(5-10)7(11)8(15-16)9(12,13)14/h2-5H2,1H3
InChIKeyYCPKAIMHWOSLIJ-UHFFFAOYSA-N
MW351.55 g/mol
LogP3.42
Rot. Bonds6

About 5-(bromomethyl)-4-chloro-1-(2-ethylperoxyethyl)-3-(trifluoromethyl)pyrazole

5-(bromomethyl)-4-chloro-1-(2-ethylperoxyethyl)-3-(trifluoromethyl)pyrazole (PubChem CID 89032436) has the molecular formula C9H11BrClF3N2O2 and a molecular weight of 351.55 g/mol. Its IUPAC name is 5-(bromomethyl)-4-chloro-1-(2-ethylperoxyethyl)-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name5-(bromomethyl)-4-chloro-1-(2-ethylperoxyethyl)-3-(trifluoromethyl)pyrazole
PubChem CID89032436
Molecular FormulaC9H11BrClF3N2O2
Molecular Weight351.55 g/mol
Exact Mass349.96
IUPAC Name5-(bromomethyl)-4-chloro-1-(2-ethylperoxyethyl)-3-(trifluoromethyl)pyrazole
SMILESCCOOCCn1nc(C(F)(F)F)c(Cl)c1CBr
InChIInChI=1S/C9H11BrClF3N2O2/c1-2-17-18-4-3-16-6(5-10)7(11)8(15-16)9(12,13)14/h2-5H2,1H3
InChIKeyYCPKAIMHWOSLIJ-UHFFFAOYSA-N
XLogP3.42
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.55
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-4-chloro-1-(2-ethylperoxyethyl)-3-(trifluoromethyl)pyrazole?
The IUPAC name of 5-(bromomethyl)-4-chloro-1-(2-ethylperoxyethyl)-3-(trifluoromethyl)pyrazole (CID 89032436) is 5-(bromomethyl)-4-chloro-1-(2-ethylperoxyethyl)-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 5-(bromomethyl)-4-chloro-1-(2-ethylperoxyethyl)-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 5-(bromomethyl)-4-chloro-1-(2-ethylperoxyethyl)-3-(trifluoromethyl)pyrazole is CCOOCCn1nc(C(F)(F)F)c(Cl)c1CBr.
What is the InChIKey of 5-(bromomethyl)-4-chloro-1-(2-ethylperoxyethyl)-3-(trifluoromethyl)pyrazole?
The InChIKey is YCPKAIMHWOSLIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrClF3N2O2/c1-2-17-18-4-3-16-6(5-10)7(11)8(15-16)9(12,13)14/h2-5H2,1H3.
What are the key properties of 5-(bromomethyl)-4-chloro-1-(2-ethylperoxyethyl)-3-(trifluoromethyl)pyrazole?
5-(bromomethyl)-4-chloro-1-(2-ethylperoxyethyl)-3-(trifluoromethyl)pyrazole has a molecular weight of 351.55 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-4-chloro-1-(2-ethylperoxyethyl)-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 89032436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).