4-bromo-N-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]butan-2-amine

C11H19BrClN3 — CID 83188403

IUPAC4-bromo-N-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]butan-2-amine
SMILESCCc1nn(C)c(CNC(C)CCBr)c1Cl
InChIInChI=1S/C11H19BrClN3/c1-4-9-11(13)10(16(3)15-9)7-14-8(2)5-6-12/h8,14H,4-7H2,1-3H3
InChIKeyUDYQBRICORYTEM-UHFFFAOYSA-N
MW308.65 g/mol
LogP2.90
Rot. Bonds6

About 4-bromo-N-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]butan-2-amine

4-bromo-N-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]butan-2-amine (PubChem CID 83188403) has the molecular formula C11H19BrClN3 and a molecular weight of 308.65 g/mol. Its IUPAC name is 4-bromo-N-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]butan-2-amine.

Molecular Properties

Compound Name4-bromo-N-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]butan-2-amine
PubChem CID83188403
Molecular FormulaC11H19BrClN3
Molecular Weight308.65 g/mol
Exact Mass307.05
IUPAC Name4-bromo-N-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]butan-2-amine
SMILESCCc1nn(C)c(CNC(C)CCBr)c1Cl
InChIInChI=1S/C11H19BrClN3/c1-4-9-11(13)10(16(3)15-9)7-14-8(2)5-6-12/h8,14H,4-7H2,1-3H3
InChIKeyUDYQBRICORYTEM-UHFFFAOYSA-N
XLogP2.90
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.65
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]butan-2-amine?
The IUPAC name of 4-bromo-N-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]butan-2-amine (CID 83188403) is 4-bromo-N-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]butan-2-amine.
What is the SMILES notation for 4-bromo-N-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]butan-2-amine?
The canonical SMILES for 4-bromo-N-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]butan-2-amine is CCc1nn(C)c(CNC(C)CCBr)c1Cl.
What is the InChIKey of 4-bromo-N-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]butan-2-amine?
The InChIKey is UDYQBRICORYTEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19BrClN3/c1-4-9-11(13)10(16(3)15-9)7-14-8(2)5-6-12/h8,14H,4-7H2,1-3H3.
What are the key properties of 4-bromo-N-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]butan-2-amine?
4-bromo-N-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]butan-2-amine has a molecular weight of 308.65 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]butan-2-amine is sourced from PubChem (CID 83188403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).