4-bromo-1,3-diethyl-5-(3,3,3-trifluoropropoxymethyl)pyrazole

C11H16BrF3N2O — CID 82953597

IUPAC4-bromo-1,3-diethyl-5-(3,3,3-trifluoropropoxymethyl)pyrazole
SMILESCCc1nn(CC)c(COCCC(F)(F)F)c1Br
InChIInChI=1S/C11H16BrF3N2O/c1-3-8-10(12)9(17(4-2)16-8)7-18-6-5-11(13,14)15/h3-7H2,1-2H3
InChIKeyWJOMLXVJBRQVTB-UHFFFAOYSA-N
MW329.16 g/mol
LogP3.70
Rot. Bonds6

About 4-bromo-1,3-diethyl-5-(3,3,3-trifluoropropoxymethyl)pyrazole

4-bromo-1,3-diethyl-5-(3,3,3-trifluoropropoxymethyl)pyrazole (PubChem CID 82953597) has the molecular formula C11H16BrF3N2O and a molecular weight of 329.16 g/mol. Its IUPAC name is 4-bromo-1,3-diethyl-5-(3,3,3-trifluoropropoxymethyl)pyrazole.

Molecular Properties

Compound Name4-bromo-1,3-diethyl-5-(3,3,3-trifluoropropoxymethyl)pyrazole
PubChem CID82953597
Molecular FormulaC11H16BrF3N2O
Molecular Weight329.16 g/mol
Exact Mass328.04
IUPAC Name4-bromo-1,3-diethyl-5-(3,3,3-trifluoropropoxymethyl)pyrazole
SMILESCCc1nn(CC)c(COCCC(F)(F)F)c1Br
InChIInChI=1S/C11H16BrF3N2O/c1-3-8-10(12)9(17(4-2)16-8)7-18-6-5-11(13,14)15/h3-7H2,1-2H3
InChIKeyWJOMLXVJBRQVTB-UHFFFAOYSA-N
XLogP3.70
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.16
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1,3-diethyl-5-(3,3,3-trifluoropropoxymethyl)pyrazole?
The IUPAC name of 4-bromo-1,3-diethyl-5-(3,3,3-trifluoropropoxymethyl)pyrazole (CID 82953597) is 4-bromo-1,3-diethyl-5-(3,3,3-trifluoropropoxymethyl)pyrazole.
What is the SMILES notation for 4-bromo-1,3-diethyl-5-(3,3,3-trifluoropropoxymethyl)pyrazole?
The canonical SMILES for 4-bromo-1,3-diethyl-5-(3,3,3-trifluoropropoxymethyl)pyrazole is CCc1nn(CC)c(COCCC(F)(F)F)c1Br.
What is the InChIKey of 4-bromo-1,3-diethyl-5-(3,3,3-trifluoropropoxymethyl)pyrazole?
The InChIKey is WJOMLXVJBRQVTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrF3N2O/c1-3-8-10(12)9(17(4-2)16-8)7-18-6-5-11(13,14)15/h3-7H2,1-2H3.
What are the key properties of 4-bromo-1,3-diethyl-5-(3,3,3-trifluoropropoxymethyl)pyrazole?
4-bromo-1,3-diethyl-5-(3,3,3-trifluoropropoxymethyl)pyrazole has a molecular weight of 329.16 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1,3-diethyl-5-(3,3,3-trifluoropropoxymethyl)pyrazole is sourced from PubChem (CID 82953597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).