4-(bromomethyl)-1-methyl-5-(oxetan-3-yloxy)-3-(trifluoromethyl)pyrazole

C9H10BrF3N2O2 — CID 59739618

IUPAC4-(bromomethyl)-1-methyl-5-(oxetan-3-yloxy)-3-(trifluoromethyl)pyrazole
SMILESCn1nc(C(F)(F)F)c(CBr)c1OC1COC1
InChIInChI=1S/C9H10BrF3N2O2/c1-15-8(17-5-3-16-4-5)6(2-10)7(14-15)9(11,12)13/h5H,2-4H2,1H3
InChIKeyPOCXMFTVJCJZTK-UHFFFAOYSA-N
MW315.09 g/mol
LogP2.11
Rot. Bonds3

About 4-(bromomethyl)-1-methyl-5-(oxetan-3-yloxy)-3-(trifluoromethyl)pyrazole

4-(bromomethyl)-1-methyl-5-(oxetan-3-yloxy)-3-(trifluoromethyl)pyrazole (PubChem CID 59739618) has the molecular formula C9H10BrF3N2O2 and a molecular weight of 315.09 g/mol. Its IUPAC name is 4-(bromomethyl)-1-methyl-5-(oxetan-3-yloxy)-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name4-(bromomethyl)-1-methyl-5-(oxetan-3-yloxy)-3-(trifluoromethyl)pyrazole
PubChem CID59739618
Molecular FormulaC9H10BrF3N2O2
Molecular Weight315.09 g/mol
Exact Mass313.99
IUPAC Name4-(bromomethyl)-1-methyl-5-(oxetan-3-yloxy)-3-(trifluoromethyl)pyrazole
SMILESCn1nc(C(F)(F)F)c(CBr)c1OC1COC1
InChIInChI=1S/C9H10BrF3N2O2/c1-15-8(17-5-3-16-4-5)6(2-10)7(14-15)9(11,12)13/h5H,2-4H2,1H3
InChIKeyPOCXMFTVJCJZTK-UHFFFAOYSA-N
XLogP2.11
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.09
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-1-methyl-5-(oxetan-3-yloxy)-3-(trifluoromethyl)pyrazole?
The IUPAC name of 4-(bromomethyl)-1-methyl-5-(oxetan-3-yloxy)-3-(trifluoromethyl)pyrazole (CID 59739618) is 4-(bromomethyl)-1-methyl-5-(oxetan-3-yloxy)-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 4-(bromomethyl)-1-methyl-5-(oxetan-3-yloxy)-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 4-(bromomethyl)-1-methyl-5-(oxetan-3-yloxy)-3-(trifluoromethyl)pyrazole is Cn1nc(C(F)(F)F)c(CBr)c1OC1COC1.
What is the InChIKey of 4-(bromomethyl)-1-methyl-5-(oxetan-3-yloxy)-3-(trifluoromethyl)pyrazole?
The InChIKey is POCXMFTVJCJZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrF3N2O2/c1-15-8(17-5-3-16-4-5)6(2-10)7(14-15)9(11,12)13/h5H,2-4H2,1H3.
What are the key properties of 4-(bromomethyl)-1-methyl-5-(oxetan-3-yloxy)-3-(trifluoromethyl)pyrazole?
4-(bromomethyl)-1-methyl-5-(oxetan-3-yloxy)-3-(trifluoromethyl)pyrazole has a molecular weight of 315.09 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-methyl-5-(oxetan-3-yloxy)-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 59739618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).