1-[4-[2-[(1-methyl-3-pyridin-4-ylpyrazol-4-yl)methylamino]ethyl]piperazin-1-yl]ethanone

C18H26N6O — CID 56819805

IUPAC1-[4-[2-[(1-methyl-3-pyridin-4-ylpyrazol-4-yl)methylamino]ethyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(CCNCc2cn(C)nc2-c2ccncc2)CC1
InChIInChI=1S/C18H26N6O/c1-15(25)24-11-9-23(10-12-24)8-7-20-13-17-14-22(2)21-18(17)16-3-5-19-6-4-16/h3-6,14,20H,7-13H2,1-2H3
InChIKeyMCKOUKVADNZDNG-UHFFFAOYSA-N
MW342.45 g/mol
LogP0.74
Rot. Bonds6

About 1-[4-[2-[(1-methyl-3-pyridin-4-ylpyrazol-4-yl)methylamino]ethyl]piperazin-1-yl]ethanone

1-[4-[2-[(1-methyl-3-pyridin-4-ylpyrazol-4-yl)methylamino]ethyl]piperazin-1-yl]ethanone (PubChem CID 56819805) has the molecular formula C18H26N6O and a molecular weight of 342.45 g/mol. Its IUPAC name is 1-[4-[2-[(1-methyl-3-pyridin-4-ylpyrazol-4-yl)methylamino]ethyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-[(1-methyl-3-pyridin-4-ylpyrazol-4-yl)methylamino]ethyl]piperazin-1-yl]ethanone
PubChem CID56819805
Molecular FormulaC18H26N6O
Molecular Weight342.45 g/mol
Exact Mass342.22
IUPAC Name1-[4-[2-[(1-methyl-3-pyridin-4-ylpyrazol-4-yl)methylamino]ethyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(CCNCc2cn(C)nc2-c2ccncc2)CC1
InChIInChI=1S/C18H26N6O/c1-15(25)24-11-9-23(10-12-24)8-7-20-13-17-14-22(2)21-18(17)16-3-5-19-6-4-16/h3-6,14,20H,7-13H2,1-2H3
InChIKeyMCKOUKVADNZDNG-UHFFFAOYSA-N
XLogP0.74
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 1-[4-[2-[(1-methyl-3-pyridin-4-ylpyrazol-4-yl)methylamino]ethyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-[(1-methyl-3-pyridin-4-ylpyrazol-4-yl)methylamino]ethyl]piperazin-1-yl]ethanone (CID 56819805) is 1-[4-[2-[(1-methyl-3-pyridin-4-ylpyrazol-4-yl)methylamino]ethyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-[(1-methyl-3-pyridin-4-ylpyrazol-4-yl)methylamino]ethyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-[(1-methyl-3-pyridin-4-ylpyrazol-4-yl)methylamino]ethyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(CCNCc2cn(C)nc2-c2ccncc2)CC1.
What is the InChIKey of 1-[4-[2-[(1-methyl-3-pyridin-4-ylpyrazol-4-yl)methylamino]ethyl]piperazin-1-yl]ethanone?
The InChIKey is MCKOUKVADNZDNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O/c1-15(25)24-11-9-23(10-12-24)8-7-20-13-17-14-22(2)21-18(17)16-3-5-19-6-4-16/h3-6,14,20H,7-13H2,1-2H3.
What are the key properties of 1-[4-[2-[(1-methyl-3-pyridin-4-ylpyrazol-4-yl)methylamino]ethyl]piperazin-1-yl]ethanone?
1-[4-[2-[(1-methyl-3-pyridin-4-ylpyrazol-4-yl)methylamino]ethyl]piperazin-1-yl]ethanone has a molecular weight of 342.45 g/mol, XLogP of 0.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[(1-methyl-3-pyridin-4-ylpyrazol-4-yl)methylamino]ethyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 56819805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).