5-(2-bromoethoxy)-1-propan-2-yl-3-(trifluoromethyl)pyrazole

C9H12BrF3N2O — CID 168907694

IUPAC5-(2-bromoethoxy)-1-propan-2-yl-3-(trifluoromethyl)pyrazole
SMILESCC(C)n1nc(C(F)(F)F)cc1OCCBr
InChIInChI=1S/C9H12BrF3N2O/c1-6(2)15-8(16-4-3-10)5-7(14-15)9(11,12)13/h5-6H,3-4H2,1-2H3
InChIKeyAYNNHHVKPVNDMQ-UHFFFAOYSA-N
MW301.11 g/mol
LogP3.26
Rot. Bonds4

About 5-(2-bromoethoxy)-1-propan-2-yl-3-(trifluoromethyl)pyrazole

5-(2-bromoethoxy)-1-propan-2-yl-3-(trifluoromethyl)pyrazole (PubChem CID 168907694) has the molecular formula C9H12BrF3N2O and a molecular weight of 301.11 g/mol. Its IUPAC name is 5-(2-bromoethoxy)-1-propan-2-yl-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name5-(2-bromoethoxy)-1-propan-2-yl-3-(trifluoromethyl)pyrazole
PubChem CID168907694
Molecular FormulaC9H12BrF3N2O
Molecular Weight301.11 g/mol
Exact Mass300.01
IUPAC Name5-(2-bromoethoxy)-1-propan-2-yl-3-(trifluoromethyl)pyrazole
SMILESCC(C)n1nc(C(F)(F)F)cc1OCCBr
InChIInChI=1S/C9H12BrF3N2O/c1-6(2)15-8(16-4-3-10)5-7(14-15)9(11,12)13/h5-6H,3-4H2,1-2H3
InChIKeyAYNNHHVKPVNDMQ-UHFFFAOYSA-N
XLogP3.26
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.11
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(bromomethyl)phenyl]-5-ethoxy-3-(trifluoromethyl)pyrazole
CID 164881010
methyl 1-propan-2-yl-3-(trifluoromethyl)pyrazole-5-carboximidate
CID 121210662
3-[1-butyl-3-(trifluoromethyl)pyrazol-5-yl]oxypropan-1-amine
CID 46735267
3-bromo-2-[1-(1-ethoxyethyl)-3-(trifluoromethyl)pyrazol-5-yl]pyridine
CID 139783592
5-chloro-1-(3-methylbutan-2-yl)-3-(trifluoromethyl)pyrazole
CID 130917876
4-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-6-(4,4,4-trifluoro-3-methylbutoxy)pyridine
CID 22572644
5-chloro-1-(1-cyclopropylethyl)-3-(trifluoromethyl)pyrazole
CID 66022849
5-ethyl-1-(2-methoxyethyl)-3-(trifluoromethyl)pyrazole
CID 118464187
5-[[5-ethoxy-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-(trifluoromethyl)pyridine
CID 167952603
1-[4-(bromomethyl)-2-fluorophenyl]-5-methoxy-3-(trifluoromethyl)pyrazole
CID 168841722
5-ethoxy-1-phenyl-3-(trifluoromethyl)pyrazole
CID 121014903
ethyl 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoate
CID 126964813

Frequently Asked Questions

What is the IUPAC name of 5-(2-bromoethoxy)-1-propan-2-yl-3-(trifluoromethyl)pyrazole?
The IUPAC name of 5-(2-bromoethoxy)-1-propan-2-yl-3-(trifluoromethyl)pyrazole (CID 168907694) is 5-(2-bromoethoxy)-1-propan-2-yl-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 5-(2-bromoethoxy)-1-propan-2-yl-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 5-(2-bromoethoxy)-1-propan-2-yl-3-(trifluoromethyl)pyrazole is CC(C)n1nc(C(F)(F)F)cc1OCCBr.
What is the InChIKey of 5-(2-bromoethoxy)-1-propan-2-yl-3-(trifluoromethyl)pyrazole?
The InChIKey is AYNNHHVKPVNDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrF3N2O/c1-6(2)15-8(16-4-3-10)5-7(14-15)9(11,12)13/h5-6H,3-4H2,1-2H3.
What are the key properties of 5-(2-bromoethoxy)-1-propan-2-yl-3-(trifluoromethyl)pyrazole?
5-(2-bromoethoxy)-1-propan-2-yl-3-(trifluoromethyl)pyrazole has a molecular weight of 301.11 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromoethoxy)-1-propan-2-yl-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 168907694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).