3,5-dimethyl-2-[[(3-methyl-1-prop-2-enylpyrazol-4-yl)methylamino]methyl]-1H-pyridin-4-one

C16H22N4O — CID 46987402

IUPAC3,5-dimethyl-2-[[(3-methyl-1-prop-2-enylpyrazol-4-yl)methylamino]methyl]-1H-pyridin-4-one
SMILESC=CCn1cc(CNCc2[nH]cc(C)c(=O)c2C)c(C)n1
InChIInChI=1S/C16H22N4O/c1-5-6-20-10-14(13(4)19-20)8-17-9-15-12(3)16(21)11(2)7-18-15/h5,7,10,17H,1,6,8-9H2,2-4H3,(H,18,21)
InChIKeyFLNVYYAOSWRLGK-UHFFFAOYSA-N
MW286.38 g/mol
LogP1.97
Rot. Bonds6

About 3,5-dimethyl-2-[[(3-methyl-1-prop-2-enylpyrazol-4-yl)methylamino]methyl]-1H-pyridin-4-one

3,5-dimethyl-2-[[(3-methyl-1-prop-2-enylpyrazol-4-yl)methylamino]methyl]-1H-pyridin-4-one (PubChem CID 46987402) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is 3,5-dimethyl-2-[[(3-methyl-1-prop-2-enylpyrazol-4-yl)methylamino]methyl]-1H-pyridin-4-one.

Molecular Properties

Compound Name3,5-dimethyl-2-[[(3-methyl-1-prop-2-enylpyrazol-4-yl)methylamino]methyl]-1H-pyridin-4-one
PubChem CID46987402
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC Name3,5-dimethyl-2-[[(3-methyl-1-prop-2-enylpyrazol-4-yl)methylamino]methyl]-1H-pyridin-4-one
SMILESC=CCn1cc(CNCc2[nH]cc(C)c(=O)c2C)c(C)n1
InChIInChI=1S/C16H22N4O/c1-5-6-20-10-14(13(4)19-20)8-17-9-15-12(3)16(21)11(2)7-18-15/h5,7,10,17H,1,6,8-9H2,2-4H3,(H,18,21)
InChIKeyFLNVYYAOSWRLGK-UHFFFAOYSA-N
XLogP1.97
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-2-[[(3-methyl-1-prop-2-enylpyrazol-4-yl)methylamino]methyl]-1H-pyridin-4-one?
The IUPAC name of 3,5-dimethyl-2-[[(3-methyl-1-prop-2-enylpyrazol-4-yl)methylamino]methyl]-1H-pyridin-4-one (CID 46987402) is 3,5-dimethyl-2-[[(3-methyl-1-prop-2-enylpyrazol-4-yl)methylamino]methyl]-1H-pyridin-4-one.
What is the SMILES notation for 3,5-dimethyl-2-[[(3-methyl-1-prop-2-enylpyrazol-4-yl)methylamino]methyl]-1H-pyridin-4-one?
The canonical SMILES for 3,5-dimethyl-2-[[(3-methyl-1-prop-2-enylpyrazol-4-yl)methylamino]methyl]-1H-pyridin-4-one is C=CCn1cc(CNCc2[nH]cc(C)c(=O)c2C)c(C)n1.
What is the InChIKey of 3,5-dimethyl-2-[[(3-methyl-1-prop-2-enylpyrazol-4-yl)methylamino]methyl]-1H-pyridin-4-one?
The InChIKey is FLNVYYAOSWRLGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O/c1-5-6-20-10-14(13(4)19-20)8-17-9-15-12(3)16(21)11(2)7-18-15/h5,7,10,17H,1,6,8-9H2,2-4H3,(H,18,21).
What are the key properties of 3,5-dimethyl-2-[[(3-methyl-1-prop-2-enylpyrazol-4-yl)methylamino]methyl]-1H-pyridin-4-one?
3,5-dimethyl-2-[[(3-methyl-1-prop-2-enylpyrazol-4-yl)methylamino]methyl]-1H-pyridin-4-one has a molecular weight of 286.38 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-2-[[(3-methyl-1-prop-2-enylpyrazol-4-yl)methylamino]methyl]-1H-pyridin-4-one is sourced from PubChem (CID 46987402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).