5-bromo-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N-methylpentan-1-amine

C12H21BrClN3 — CID 107204911

IUPAC5-bromo-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N-methylpentan-1-amine
SMILESCc1nn(C)c(Cl)c1CN(C)CCCCCBr
InChIInChI=1S/C12H21BrClN3/c1-10-11(12(14)17(3)15-10)9-16(2)8-6-4-5-7-13/h4-9H2,1-3H3
InChIKeyLGCJWTXHNBWZEA-UHFFFAOYSA-N
MW322.68 g/mol
LogP3.38
Rot. Bonds7

About 5-bromo-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N-methylpentan-1-amine

5-bromo-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N-methylpentan-1-amine (PubChem CID 107204911) has the molecular formula C12H21BrClN3 and a molecular weight of 322.68 g/mol. Its IUPAC name is 5-bromo-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N-methylpentan-1-amine.

Molecular Properties

Compound Name5-bromo-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N-methylpentan-1-amine
PubChem CID107204911
Molecular FormulaC12H21BrClN3
Molecular Weight322.68 g/mol
Exact Mass321.06
IUPAC Name5-bromo-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N-methylpentan-1-amine
SMILESCc1nn(C)c(Cl)c1CN(C)CCCCCBr
InChIInChI=1S/C12H21BrClN3/c1-10-11(12(14)17(3)15-10)9-16(2)8-6-4-5-7-13/h4-9H2,1-3H3
InChIKeyLGCJWTXHNBWZEA-UHFFFAOYSA-N
XLogP3.38
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.68
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N-methylpentan-1-amine?
The IUPAC name of 5-bromo-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N-methylpentan-1-amine (CID 107204911) is 5-bromo-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N-methylpentan-1-amine.
What is the SMILES notation for 5-bromo-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N-methylpentan-1-amine?
The canonical SMILES for 5-bromo-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N-methylpentan-1-amine is Cc1nn(C)c(Cl)c1CN(C)CCCCCBr.
What is the InChIKey of 5-bromo-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N-methylpentan-1-amine?
The InChIKey is LGCJWTXHNBWZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrClN3/c1-10-11(12(14)17(3)15-10)9-16(2)8-6-4-5-7-13/h4-9H2,1-3H3.
What are the key properties of 5-bromo-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N-methylpentan-1-amine?
5-bromo-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N-methylpentan-1-amine has a molecular weight of 322.68 g/mol, XLogP of 3.38, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N-methylpentan-1-amine is sourced from PubChem (CID 107204911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).