3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(3-propoxypiperidin-1-yl)butan-1-one

C17H29N3O2 — CID 75436259

IUPAC3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(3-propoxypiperidin-1-yl)butan-1-one
SMILESCCCOC1CCCN(C(=O)CC(C)c2c(C)n[nH]c2C)C1
InChIInChI=1S/C17H29N3O2/c1-5-9-22-15-7-6-8-20(11-15)16(21)10-12(2)17-13(3)18-19-14(17)4/h12,15H,5-11H2,1-4H3,(H,18,19)
InChIKeyKZAQUVORJSLQQY-UHFFFAOYSA-N
MW307.44 g/mol
LogP2.94
Rot. Bonds6

About 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(3-propoxypiperidin-1-yl)butan-1-one

3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(3-propoxypiperidin-1-yl)butan-1-one (PubChem CID 75436259) has the molecular formula C17H29N3O2 and a molecular weight of 307.44 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(3-propoxypiperidin-1-yl)butan-1-one.

Molecular Properties

Compound Name3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(3-propoxypiperidin-1-yl)butan-1-one
PubChem CID75436259
Molecular FormulaC17H29N3O2
Molecular Weight307.44 g/mol
Exact Mass307.23
IUPAC Name3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(3-propoxypiperidin-1-yl)butan-1-one
SMILESCCCOC1CCCN(C(=O)CC(C)c2c(C)n[nH]c2C)C1
InChIInChI=1S/C17H29N3O2/c1-5-9-22-15-7-6-8-20(11-15)16(21)10-12(2)17-13(3)18-19-14(17)4/h12,15H,5-11H2,1-4H3,(H,18,19)
InChIKeyKZAQUVORJSLQQY-UHFFFAOYSA-N
XLogP2.94
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 118740051
(1S*,5R*)-3-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133138145
(1S,5R)-3-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70721138
{(3R*,4R*)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]pyrrolidin-3-yl}methanol
CID 70776655
(3R*,4R*)-1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol
CID 72843767
3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]butan-1-one
CID 75470233
3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(3-prop-2-enoxypyrrolidin-1-yl)butan-1-one
CID 84600328
5-cyclopropyl-N-{3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propyl}-3-methyl-1H-pyrazole-4-carboxamide
CID 118769485
2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(3-methoxy-4-methylpiperidin-1-yl)ethanone
CID 121523542
2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-ethyl-N-[[(2R)-oxan-2-yl]methyl]acetamide
CID 164640998
3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]butan-1-one
CID 109903206
3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[2,2,6-trimethyl-6-(trifluoromethyl)morpholin-4-yl]propan-1-one
CID 137846731

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(3-propoxypiperidin-1-yl)butan-1-one?
The IUPAC name of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(3-propoxypiperidin-1-yl)butan-1-one (CID 75436259) is 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(3-propoxypiperidin-1-yl)butan-1-one.
What is the SMILES notation for 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(3-propoxypiperidin-1-yl)butan-1-one?
The canonical SMILES for 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(3-propoxypiperidin-1-yl)butan-1-one is CCCOC1CCCN(C(=O)CC(C)c2c(C)n[nH]c2C)C1.
What is the InChIKey of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(3-propoxypiperidin-1-yl)butan-1-one?
The InChIKey is KZAQUVORJSLQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O2/c1-5-9-22-15-7-6-8-20(11-15)16(21)10-12(2)17-13(3)18-19-14(17)4/h12,15H,5-11H2,1-4H3,(H,18,19).
What are the key properties of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(3-propoxypiperidin-1-yl)butan-1-one?
3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(3-propoxypiperidin-1-yl)butan-1-one has a molecular weight of 307.44 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(3-propoxypiperidin-1-yl)butan-1-one is sourced from PubChem (CID 75436259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).