2-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-fluoro-3-methylbutan-1-amine

C11H19BrFN3O — CID 114667857

IUPAC2-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-fluoro-3-methylbutan-1-amine
SMILESCOCCn1ncc(Br)c1C(F)(CN)C(C)C
InChIInChI=1S/C11H19BrFN3O/c1-8(2)11(13,7-14)10-9(12)6-15-16(10)4-5-17-3/h6,8H,4-5,7,14H2,1-3H3
InChIKeyGENXEHBUSQQVAZ-UHFFFAOYSA-N
MW308.20 g/mol
LogP2.07
Rot. Bonds6

About 2-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-fluoro-3-methylbutan-1-amine

2-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-fluoro-3-methylbutan-1-amine (PubChem CID 114667857) has the molecular formula C11H19BrFN3O and a molecular weight of 308.20 g/mol. Its IUPAC name is 2-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-fluoro-3-methylbutan-1-amine.

Molecular Properties

Compound Name2-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-fluoro-3-methylbutan-1-amine
PubChem CID114667857
Molecular FormulaC11H19BrFN3O
Molecular Weight308.20 g/mol
Exact Mass307.07
IUPAC Name2-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-fluoro-3-methylbutan-1-amine
SMILESCOCCn1ncc(Br)c1C(F)(CN)C(C)C
InChIInChI=1S/C11H19BrFN3O/c1-8(2)11(13,7-14)10-9(12)6-15-16(10)4-5-17-3/h6,8H,4-5,7,14H2,1-3H3
InChIKeyGENXEHBUSQQVAZ-UHFFFAOYSA-N
XLogP2.07
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.20
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-fluoro-3-methylbutan-1-amine?
The IUPAC name of 2-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-fluoro-3-methylbutan-1-amine (CID 114667857) is 2-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-fluoro-3-methylbutan-1-amine.
What is the SMILES notation for 2-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-fluoro-3-methylbutan-1-amine?
The canonical SMILES for 2-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-fluoro-3-methylbutan-1-amine is COCCn1ncc(Br)c1C(F)(CN)C(C)C.
What is the InChIKey of 2-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-fluoro-3-methylbutan-1-amine?
The InChIKey is GENXEHBUSQQVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19BrFN3O/c1-8(2)11(13,7-14)10-9(12)6-15-16(10)4-5-17-3/h6,8H,4-5,7,14H2,1-3H3.
What are the key properties of 2-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-fluoro-3-methylbutan-1-amine?
2-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-fluoro-3-methylbutan-1-amine has a molecular weight of 308.20 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-fluoro-3-methylbutan-1-amine is sourced from PubChem (CID 114667857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).