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

C12H21Br2N3 — CID 107204793

IUPAC5-bromo-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-N-methylpentan-1-amine
SMILESCc1nn(C)c(CN(C)CCCCCBr)c1Br
InChIInChI=1S/C12H21Br2N3/c1-10-12(14)11(17(3)15-10)9-16(2)8-6-4-5-7-13/h4-9H2,1-3H3
InChIKeyLEPTUUSSJWQJOO-UHFFFAOYSA-N
MW367.13 g/mol
LogP3.49
Rot. Bonds7

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

5-bromo-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-N-methylpentan-1-amine (PubChem CID 107204793) has the molecular formula C12H21Br2N3 and a molecular weight of 367.13 g/mol. Its IUPAC name is 5-bromo-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-N-methylpentan-1-amine.

Molecular Properties

Compound Name5-bromo-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-N-methylpentan-1-amine
PubChem CID107204793
Molecular FormulaC12H21Br2N3
Molecular Weight367.13 g/mol
Exact Mass365.01
IUPAC Name5-bromo-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-N-methylpentan-1-amine
SMILESCc1nn(C)c(CN(C)CCCCCBr)c1Br
InChIInChI=1S/C12H21Br2N3/c1-10-12(14)11(17(3)15-10)9-16(2)8-6-4-5-7-13/h4-9H2,1-3H3
InChIKeyLEPTUUSSJWQJOO-UHFFFAOYSA-N
XLogP3.49
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.13
LogP ≤ 53.49
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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Related Compounds

5-bromo-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N-methylpentan-1-amine
CID 107204911
N'-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-N',2,2-trimethylpropane-1,3-diamine
CID 79652154
N'-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-N',2,2-trimethylpropane-1,3-diamine;hydrochloride
CID 120842917
5-bromo-N-methyl-N-[(1-methylpyrazol-3-yl)methyl]pentan-1-amine
CID 107204808
4-bromo-5-(3-bromo-2-methylpropyl)-1,3-dimethylpyrazole
CID 66049822
9-bromo-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]nonan-1-amine
CID 105343668
2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl-cyclobutylamino]ethanol
CID 102869682
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(dimethylamino)propan-2-ol
CID 79088051
N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-N-(3-methylbutyl)cyclopropanamine
CID 79025751
N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine;hydrochloride
CID 120836581
N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-ethoxy-N-methylethanamine
CID 81062245
4-bromo-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]butan-2-amine
CID 83187571

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-N-methylpentan-1-amine?
The IUPAC name of 5-bromo-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-N-methylpentan-1-amine (CID 107204793) is 5-bromo-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-N-methylpentan-1-amine.
What is the SMILES notation for 5-bromo-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-N-methylpentan-1-amine?
The canonical SMILES for 5-bromo-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-N-methylpentan-1-amine is Cc1nn(C)c(CN(C)CCCCCBr)c1Br.
What is the InChIKey of 5-bromo-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-N-methylpentan-1-amine?
The InChIKey is LEPTUUSSJWQJOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21Br2N3/c1-10-12(14)11(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-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-N-methylpentan-1-amine?
5-bromo-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-N-methylpentan-1-amine has a molecular weight of 367.13 g/mol, XLogP of 3.49, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-N-methylpentan-1-amine is sourced from PubChem (CID 107204793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).