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

C13H23BrFN3O — CID 103392695

IUPAC4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-fluoro-5-methoxypentan-1-amine
SMILESCCc1nn(C)c(CC(F)(CCCN)COC)c1Br
InChIInChI=1S/C13H23BrFN3O/c1-4-10-12(14)11(18(2)17-10)8-13(15,9-19-3)6-5-7-16/h4-9,16H2,1-3H3
InChIKeyNACGCMPVZOVNSF-UHFFFAOYSA-N
MW336.25 g/mol
LogP2.38
Rot. Bonds8

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

4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-fluoro-5-methoxypentan-1-amine (PubChem CID 103392695) has the molecular formula C13H23BrFN3O and a molecular weight of 336.25 g/mol. Its IUPAC name is 4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-fluoro-5-methoxypentan-1-amine.

Molecular Properties

Compound Name4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-fluoro-5-methoxypentan-1-amine
PubChem CID103392695
Molecular FormulaC13H23BrFN3O
Molecular Weight336.25 g/mol
Exact Mass335.10
IUPAC Name4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-fluoro-5-methoxypentan-1-amine
SMILESCCc1nn(C)c(CC(F)(CCCN)COC)c1Br
InChIInChI=1S/C13H23BrFN3O/c1-4-10-12(14)11(18(2)17-10)8-13(15,9-19-3)6-5-7-16/h4-9,16H2,1-3H3
InChIKeyNACGCMPVZOVNSF-UHFFFAOYSA-N
XLogP2.38
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 ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-fluoro-5-methoxypentan-1-amine?
The IUPAC name of 4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-fluoro-5-methoxypentan-1-amine (CID 103392695) is 4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-fluoro-5-methoxypentan-1-amine.
What is the SMILES notation for 4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-fluoro-5-methoxypentan-1-amine?
The canonical SMILES for 4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-fluoro-5-methoxypentan-1-amine is CCc1nn(C)c(CC(F)(CCCN)COC)c1Br.
What is the InChIKey of 4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-fluoro-5-methoxypentan-1-amine?
The InChIKey is NACGCMPVZOVNSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23BrFN3O/c1-4-10-12(14)11(18(2)17-10)8-13(15,9-19-3)6-5-7-16/h4-9,16H2,1-3H3.
What are the key properties of 4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-fluoro-5-methoxypentan-1-amine?
4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-fluoro-5-methoxypentan-1-amine has a molecular weight of 336.25 g/mol, XLogP of 2.38, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-fluoro-5-methoxypentan-1-amine is sourced from PubChem (CID 103392695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).