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

C15H21BrN4 — CID 79225163

IUPAC3-[1-(5-bromo-2-pyridinyl)-3,5-dimethylpyrazol-4-yl]-N-ethylpropan-1-amine
SMILESCCNCCCc1c(C)nn(-c2ccc(Br)cn2)c1C
InChIInChI=1S/C15H21BrN4/c1-4-17-9-5-6-14-11(2)19-20(12(14)3)15-8-7-13(16)10-18-15/h7-8,10,17H,4-6,9H2,1-3H3
InChIKeyIJUQXKKIBFCIOL-UHFFFAOYSA-N
MW337.27 g/mol
LogP3.19
Rot. Bonds6

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

3-[1-(5-bromo-2-pyridinyl)-3,5-dimethylpyrazol-4-yl]-N-ethylpropan-1-amine (PubChem CID 79225163) has the molecular formula C15H21BrN4 and a molecular weight of 337.27 g/mol. Its IUPAC name is 3-[1-(5-bromo-2-pyridinyl)-3,5-dimethylpyrazol-4-yl]-N-ethylpropan-1-amine.

Molecular Properties

Compound Name3-[1-(5-bromo-2-pyridinyl)-3,5-dimethylpyrazol-4-yl]-N-ethylpropan-1-amine
PubChem CID79225163
Molecular FormulaC15H21BrN4
Molecular Weight337.27 g/mol
Exact Mass336.09
IUPAC Name3-[1-(5-bromo-2-pyridinyl)-3,5-dimethylpyrazol-4-yl]-N-ethylpropan-1-amine
SMILESCCNCCCc1c(C)nn(-c2ccc(Br)cn2)c1C
InChIInChI=1S/C15H21BrN4/c1-4-17-9-5-6-14-11(2)19-20(12(14)3)15-8-7-13(16)10-18-15/h7-8,10,17H,4-6,9H2,1-3H3
InChIKeyIJUQXKKIBFCIOL-UHFFFAOYSA-N
XLogP3.19
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.27
LogP ≤ 53.19
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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Frequently Asked Questions

What is the IUPAC name of 3-[1-(5-bromo-2-pyridinyl)-3,5-dimethylpyrazol-4-yl]-N-ethylpropan-1-amine?
The IUPAC name of 3-[1-(5-bromo-2-pyridinyl)-3,5-dimethylpyrazol-4-yl]-N-ethylpropan-1-amine (CID 79225163) is 3-[1-(5-bromo-2-pyridinyl)-3,5-dimethylpyrazol-4-yl]-N-ethylpropan-1-amine.
What is the SMILES notation for 3-[1-(5-bromo-2-pyridinyl)-3,5-dimethylpyrazol-4-yl]-N-ethylpropan-1-amine?
The canonical SMILES for 3-[1-(5-bromo-2-pyridinyl)-3,5-dimethylpyrazol-4-yl]-N-ethylpropan-1-amine is CCNCCCc1c(C)nn(-c2ccc(Br)cn2)c1C.
What is the InChIKey of 3-[1-(5-bromo-2-pyridinyl)-3,5-dimethylpyrazol-4-yl]-N-ethylpropan-1-amine?
The InChIKey is IJUQXKKIBFCIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN4/c1-4-17-9-5-6-14-11(2)19-20(12(14)3)15-8-7-13(16)10-18-15/h7-8,10,17H,4-6,9H2,1-3H3.
What are the key properties of 3-[1-(5-bromo-2-pyridinyl)-3,5-dimethylpyrazol-4-yl]-N-ethylpropan-1-amine?
3-[1-(5-bromo-2-pyridinyl)-3,5-dimethylpyrazol-4-yl]-N-ethylpropan-1-amine has a molecular weight of 337.27 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(5-bromo-2-pyridinyl)-3,5-dimethylpyrazol-4-yl]-N-ethylpropan-1-amine is sourced from PubChem (CID 79225163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).