N-[2-[1-[(5-bromo-2-pyridinyl)methyl]-3,5-dimethylpyrazol-4-yl]ethyl]propan-1-amine

C16H23BrN4 — CID 104811615

IUPACN-[2-[1-[(5-bromo-2-pyridinyl)methyl]-3,5-dimethylpyrazol-4-yl]ethyl]propan-1-amine
SMILESCCCNCCc1c(C)nn(Cc2ccc(Br)cn2)c1C
InChIInChI=1S/C16H23BrN4/c1-4-8-18-9-7-16-12(2)20-21(13(16)3)11-15-6-5-14(17)10-19-15/h5-6,10,18H,4,7-9,11H2,1-3H3
InChIKeyGLENRNVDLGTRMU-UHFFFAOYSA-N
MW351.29 g/mol
LogP3.25
Rot. Bonds7

About N-[2-[1-[(5-bromo-2-pyridinyl)methyl]-3,5-dimethylpyrazol-4-yl]ethyl]propan-1-amine

N-[2-[1-[(5-bromo-2-pyridinyl)methyl]-3,5-dimethylpyrazol-4-yl]ethyl]propan-1-amine (PubChem CID 104811615) has the molecular formula C16H23BrN4 and a molecular weight of 351.29 g/mol. Its IUPAC name is N-[2-[1-[(5-bromo-2-pyridinyl)methyl]-3,5-dimethylpyrazol-4-yl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-[1-[(5-bromo-2-pyridinyl)methyl]-3,5-dimethylpyrazol-4-yl]ethyl]propan-1-amine
PubChem CID104811615
Molecular FormulaC16H23BrN4
Molecular Weight351.29 g/mol
Exact Mass350.11
IUPAC NameN-[2-[1-[(5-bromo-2-pyridinyl)methyl]-3,5-dimethylpyrazol-4-yl]ethyl]propan-1-amine
SMILESCCCNCCc1c(C)nn(Cc2ccc(Br)cn2)c1C
InChIInChI=1S/C16H23BrN4/c1-4-8-18-9-7-16-12(2)20-21(13(16)3)11-15-6-5-14(17)10-19-15/h5-6,10,18H,4,7-9,11H2,1-3H3
InChIKeyGLENRNVDLGTRMU-UHFFFAOYSA-N
XLogP3.25
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.29
LogP ≤ 53.25
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

5-bromo-2-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]pyridine
CID 104809178
N-[2-[1-(5-bromo-2-pyridinyl)-3,5-dimethylpyrazol-4-yl]ethyl]propan-1-amine
CID 79225803
1-[1-[(5-bromo-2-pyridinyl)methyl]-3,5-dimethylpyrazol-4-yl]butan-2-amine
CID 104811061
N-[2-[3,5-dimethyl-1-[2-(2-methylpyrazol-3-yl)ethyl]pyrazol-4-yl]ethyl]propan-1-amine
CID 103015723
N-[[3-[(5-bromo-2-pyridinyl)methyl]-2-methylimidazol-4-yl]methyl]propan-1-amine
CID 104811802
(E)-5-(5-bromo-2-pyridinyl)-N-propylpent-3-en-1-amine
CID 104813629
N-[2-[1-(2-ethylsulfonylethyl)-3,5-dimethylpyrazol-4-yl]ethyl]propan-1-amine
CID 79225448
N-[2-(3,5-dimethyl-1-pent-3-ynylpyrazol-4-yl)ethyl]propan-1-amine
CID 104811614
3-[1-(5-bromo-2-pyridinyl)-3,5-dimethylpyrazol-4-yl]-N-ethylpropan-1-amine
CID 79225163
N-[[1-[(5-bromo-2-pyridinyl)methyl]cyclobutyl]methyl]propan-1-amine
CID 104810723
4-(5-bromo-2-pyridinyl)-N-propylbutan-2-amine
CID 104799854
N'-(5-bromo-2-pyridinyl)-N-propylethane-1,2-diamine
CID 62662670

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[(5-bromo-2-pyridinyl)methyl]-3,5-dimethylpyrazol-4-yl]ethyl]propan-1-amine?
The IUPAC name of N-[2-[1-[(5-bromo-2-pyridinyl)methyl]-3,5-dimethylpyrazol-4-yl]ethyl]propan-1-amine (CID 104811615) is N-[2-[1-[(5-bromo-2-pyridinyl)methyl]-3,5-dimethylpyrazol-4-yl]ethyl]propan-1-amine.
What is the SMILES notation for N-[2-[1-[(5-bromo-2-pyridinyl)methyl]-3,5-dimethylpyrazol-4-yl]ethyl]propan-1-amine?
The canonical SMILES for N-[2-[1-[(5-bromo-2-pyridinyl)methyl]-3,5-dimethylpyrazol-4-yl]ethyl]propan-1-amine is CCCNCCc1c(C)nn(Cc2ccc(Br)cn2)c1C.
What is the InChIKey of N-[2-[1-[(5-bromo-2-pyridinyl)methyl]-3,5-dimethylpyrazol-4-yl]ethyl]propan-1-amine?
The InChIKey is GLENRNVDLGTRMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN4/c1-4-8-18-9-7-16-12(2)20-21(13(16)3)11-15-6-5-14(17)10-19-15/h5-6,10,18H,4,7-9,11H2,1-3H3.
What are the key properties of N-[2-[1-[(5-bromo-2-pyridinyl)methyl]-3,5-dimethylpyrazol-4-yl]ethyl]propan-1-amine?
N-[2-[1-[(5-bromo-2-pyridinyl)methyl]-3,5-dimethylpyrazol-4-yl]ethyl]propan-1-amine has a molecular weight of 351.29 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[(5-bromo-2-pyridinyl)methyl]-3,5-dimethylpyrazol-4-yl]ethyl]propan-1-amine is sourced from PubChem (CID 104811615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).