N-[2-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]ethyl]-2-methylpropan-1-amine

C13H25BrN4 — CID 114662828

IUPACN-[2-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]ethyl]-2-methylpropan-1-amine
SMILESCC(C)CNCCc1c(Br)cnn1CCN(C)C
InChIInChI=1S/C13H25BrN4/c1-11(2)9-15-6-5-13-12(14)10-16-18(13)8-7-17(3)4/h10-11,15H,5-9H2,1-4H3
InChIKeyDIPBXSOFUQLCJI-UHFFFAOYSA-N
MW317.28 g/mol
LogP2.00
Rot. Bonds8

About N-[2-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]ethyl]-2-methylpropan-1-amine

N-[2-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]ethyl]-2-methylpropan-1-amine (PubChem CID 114662828) has the molecular formula C13H25BrN4 and a molecular weight of 317.28 g/mol. Its IUPAC name is N-[2-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]ethyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[2-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]ethyl]-2-methylpropan-1-amine
PubChem CID114662828
Molecular FormulaC13H25BrN4
Molecular Weight317.28 g/mol
Exact Mass316.13
IUPAC NameN-[2-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]ethyl]-2-methylpropan-1-amine
SMILESCC(C)CNCCc1c(Br)cnn1CCN(C)C
InChIInChI=1S/C13H25BrN4/c1-11(2)9-15-6-5-13-12(14)10-16-18(13)8-7-17(3)4/h10-11,15H,5-9H2,1-4H3
InChIKeyDIPBXSOFUQLCJI-UHFFFAOYSA-N
XLogP2.00
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.28
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(2-methylpropylamino)ethanol
CID 114665884
N-[[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methyl]propan-2-amine
CID 114652132
N-[[1-[2-(dimethylamino)ethyl]-5-propylpyrazol-4-yl]methyl]-2-methylpropan-1-amine
CID 66441173
2-[4-bromo-5-(methylaminomethyl)pyrazol-1-yl]-N,N-dimethylethanamine
CID 114652050
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]hexan-3-ol
CID 114664927
N-[3-(4-bromo-1-propan-2-ylpyrazol-5-yl)propyl]-2-methylpropan-1-amine
CID 114664018
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N,2-dimethylpropan-1-amine
CID 114647581
3-[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-2-methyl-N-(2-methylpropyl)propan-1-amine
CID 114664539
2-[4-bromo-5-(3-chloro-3-phenylpropyl)pyrazol-1-yl]-N,N-dimethylethanamine
CID 114665332
3-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-methyl-N-(2-methylpropyl)butan-1-amine
CID 114666885
3-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]butan-1-amine
CID 114666504
2-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-(2-methoxyethyl)ethanamine
CID 114662832

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]ethyl]-2-methylpropan-1-amine?
The IUPAC name of N-[2-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]ethyl]-2-methylpropan-1-amine (CID 114662828) is N-[2-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]ethyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[2-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]ethyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[2-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]ethyl]-2-methylpropan-1-amine is CC(C)CNCCc1c(Br)cnn1CCN(C)C.
What is the InChIKey of N-[2-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]ethyl]-2-methylpropan-1-amine?
The InChIKey is DIPBXSOFUQLCJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25BrN4/c1-11(2)9-15-6-5-13-12(14)10-16-18(13)8-7-17(3)4/h10-11,15H,5-9H2,1-4H3.
What are the key properties of N-[2-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]ethyl]-2-methylpropan-1-amine?
N-[2-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]ethyl]-2-methylpropan-1-amine has a molecular weight of 317.28 g/mol, XLogP of 2.00, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]ethyl]-2-methylpropan-1-amine is sourced from PubChem (CID 114662828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).