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

C13H17BrN4 — CID 62294452

IUPACN-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)-4-pyridinyl]methyl]ethanamine
SMILESCCNCc1ccnc(-n2nc(C)c(Br)c2C)c1
InChIInChI=1S/C13H17BrN4/c1-4-15-8-11-5-6-16-12(7-11)18-10(3)13(14)9(2)17-18/h5-7,15H,4,8H2,1-3H3
InChIKeyXFPNSCKDPXSIBZ-UHFFFAOYSA-N
MW309.21 g/mol
LogP2.76
Rot. Bonds4

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

N-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)-4-pyridinyl]methyl]ethanamine (PubChem CID 62294452) has the molecular formula C13H17BrN4 and a molecular weight of 309.21 g/mol. Its IUPAC name is N-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)-4-pyridinyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)-4-pyridinyl]methyl]ethanamine
PubChem CID62294452
Molecular FormulaC13H17BrN4
Molecular Weight309.21 g/mol
Exact Mass308.06
IUPAC NameN-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)-4-pyridinyl]methyl]ethanamine
SMILESCCNCc1ccnc(-n2nc(C)c(Br)c2C)c1
InChIInChI=1S/C13H17BrN4/c1-4-15-8-11-5-6-16-12(7-11)18-10(3)13(14)9(2)17-18/h5-7,15H,4,8H2,1-3H3
InChIKeyXFPNSCKDPXSIBZ-UHFFFAOYSA-N
XLogP2.76
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)-4-pyridinyl]methyl]ethanamine?
The IUPAC name of N-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)-4-pyridinyl]methyl]ethanamine (CID 62294452) is N-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)-4-pyridinyl]methyl]ethanamine.
What is the SMILES notation for N-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)-4-pyridinyl]methyl]ethanamine?
The canonical SMILES for N-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)-4-pyridinyl]methyl]ethanamine is CCNCc1ccnc(-n2nc(C)c(Br)c2C)c1.
What is the InChIKey of N-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)-4-pyridinyl]methyl]ethanamine?
The InChIKey is XFPNSCKDPXSIBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4/c1-4-15-8-11-5-6-16-12(7-11)18-10(3)13(14)9(2)17-18/h5-7,15H,4,8H2,1-3H3.
What are the key properties of N-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)-4-pyridinyl]methyl]ethanamine?
N-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)-4-pyridinyl]methyl]ethanamine has a molecular weight of 309.21 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)-4-pyridinyl]methyl]ethanamine is sourced from PubChem (CID 62294452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).