2-methyl-1-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one

C17H31N5O — CID 86301381

IUPAC2-methyl-1-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one
SMILESCNCCN(C)Cc1cn[nH]c1C1CCN(C(=O)C(C)C)CC1
InChIInChI=1S/C17H31N5O/c1-13(2)17(23)22-8-5-14(6-9-22)16-15(11-19-20-16)12-21(4)10-7-18-3/h11,13-14,18H,5-10,12H2,1-4H3,(H,19,20)
InChIKeyCXDWYYFZPBJHDA-UHFFFAOYSA-N
MW321.47 g/mol
LogP1.42
Rot. Bonds7

About 2-methyl-1-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one

2-methyl-1-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one (PubChem CID 86301381) has the molecular formula C17H31N5O and a molecular weight of 321.47 g/mol. Its IUPAC name is 2-methyl-1-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one
PubChem CID86301381
Molecular FormulaC17H31N5O
Molecular Weight321.47 g/mol
Exact Mass321.25
IUPAC Name2-methyl-1-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one
SMILESCNCCN(C)Cc1cn[nH]c1C1CCN(C(=O)C(C)C)CC1
InChIInChI=1S/C17H31N5O/c1-13(2)17(23)22-8-5-14(6-9-22)16-15(11-19-20-16)12-21(4)10-7-18-3/h11,13-14,18H,5-10,12H2,1-4H3,(H,19,20)
InChIKeyCXDWYYFZPBJHDA-UHFFFAOYSA-N
XLogP1.42
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one (CID 86301381) is 2-methyl-1-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one is CNCCN(C)Cc1cn[nH]c1C1CCN(C(=O)C(C)C)CC1.
What is the InChIKey of 2-methyl-1-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one?
The InChIKey is CXDWYYFZPBJHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5O/c1-13(2)17(23)22-8-5-14(6-9-22)16-15(11-19-20-16)12-21(4)10-7-18-3/h11,13-14,18H,5-10,12H2,1-4H3,(H,19,20).
What are the key properties of 2-methyl-1-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one?
2-methyl-1-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one has a molecular weight of 321.47 g/mol, XLogP of 1.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 86301381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).