4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-fluoro-5-methoxypentan-1-amine

C13H23BrFN3O — CID 103392533

IUPAC4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-fluoro-5-methoxypentan-1-amine
SMILESCCn1nc(C)c(Br)c1CC(F)(CCCN)COC
InChIInChI=1S/C13H23BrFN3O/c1-4-18-11(12(14)10(2)17-18)8-13(15,9-19-3)6-5-7-16/h4-9,16H2,1-3H3
InChIKeyOHCAAFHHQLRBEL-UHFFFAOYSA-N
MW336.25 g/mol
LogP2.61
Rot. Bonds8

About 4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-fluoro-5-methoxypentan-1-amine

4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-fluoro-5-methoxypentan-1-amine (PubChem CID 103392533) has the molecular formula C13H23BrFN3O and a molecular weight of 336.25 g/mol. Its IUPAC name is 4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-fluoro-5-methoxypentan-1-amine.

Molecular Properties

Compound Name4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-fluoro-5-methoxypentan-1-amine
PubChem CID103392533
Molecular FormulaC13H23BrFN3O
Molecular Weight336.25 g/mol
Exact Mass335.10
IUPAC Name4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-fluoro-5-methoxypentan-1-amine
SMILESCCn1nc(C)c(Br)c1CC(F)(CCCN)COC
InChIInChI=1S/C13H23BrFN3O/c1-4-18-11(12(14)10(2)17-18)8-13(15,9-19-3)6-5-7-16/h4-9,16H2,1-3H3
InChIKeyOHCAAFHHQLRBEL-UHFFFAOYSA-N
XLogP2.61
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.25
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-fluoro-5-methoxypentan-1-amine?
The IUPAC name of 4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-fluoro-5-methoxypentan-1-amine (CID 103392533) is 4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-fluoro-5-methoxypentan-1-amine.
What is the SMILES notation for 4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-fluoro-5-methoxypentan-1-amine?
The canonical SMILES for 4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-fluoro-5-methoxypentan-1-amine is CCn1nc(C)c(Br)c1CC(F)(CCCN)COC.
What is the InChIKey of 4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-fluoro-5-methoxypentan-1-amine?
The InChIKey is OHCAAFHHQLRBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23BrFN3O/c1-4-18-11(12(14)10(2)17-18)8-13(15,9-19-3)6-5-7-16/h4-9,16H2,1-3H3.
What are the key properties of 4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-fluoro-5-methoxypentan-1-amine?
4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-fluoro-5-methoxypentan-1-amine has a molecular weight of 336.25 g/mol, XLogP of 2.61, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-fluoro-5-methoxypentan-1-amine is sourced from PubChem (CID 103392533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).