1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-5,5,5-trifluoropentan-2-amine

C11H17BrF3N3 — CID 79953747

IUPAC1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-5,5,5-trifluoropentan-2-amine
SMILESCCn1nc(C)c(Br)c1CC(N)CCC(F)(F)F
InChIInChI=1S/C11H17BrF3N3/c1-3-18-9(10(12)7(2)17-18)6-8(16)4-5-11(13,14)15/h8H,3-6,16H2,1-2H3
InChIKeyIHMLHUFCGWCPHO-UHFFFAOYSA-N
MW328.18 g/mol
LogP3.19
Rot. Bonds5

About 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-5,5,5-trifluoropentan-2-amine

1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-5,5,5-trifluoropentan-2-amine (PubChem CID 79953747) has the molecular formula C11H17BrF3N3 and a molecular weight of 328.18 g/mol. Its IUPAC name is 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-5,5,5-trifluoropentan-2-amine.

Molecular Properties

Compound Name1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-5,5,5-trifluoropentan-2-amine
PubChem CID79953747
Molecular FormulaC11H17BrF3N3
Molecular Weight328.18 g/mol
Exact Mass327.06
IUPAC Name1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-5,5,5-trifluoropentan-2-amine
SMILESCCn1nc(C)c(Br)c1CC(N)CCC(F)(F)F
InChIInChI=1S/C11H17BrF3N3/c1-3-18-9(10(12)7(2)17-18)6-8(16)4-5-11(13,14)15/h8H,3-6,16H2,1-2H3
InChIKeyIHMLHUFCGWCPHO-UHFFFAOYSA-N
XLogP3.19
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.18
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-5,5,5-trifluoropentan-2-amine?
The IUPAC name of 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-5,5,5-trifluoropentan-2-amine (CID 79953747) is 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-5,5,5-trifluoropentan-2-amine.
What is the SMILES notation for 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-5,5,5-trifluoropentan-2-amine?
The canonical SMILES for 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-5,5,5-trifluoropentan-2-amine is CCn1nc(C)c(Br)c1CC(N)CCC(F)(F)F.
What is the InChIKey of 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-5,5,5-trifluoropentan-2-amine?
The InChIKey is IHMLHUFCGWCPHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrF3N3/c1-3-18-9(10(12)7(2)17-18)6-8(16)4-5-11(13,14)15/h8H,3-6,16H2,1-2H3.
What are the key properties of 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-5,5,5-trifluoropentan-2-amine?
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-5,5,5-trifluoropentan-2-amine has a molecular weight of 328.18 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-5,5,5-trifluoropentan-2-amine is sourced from PubChem (CID 79953747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).