3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(2-methoxyethyl)piperazin-1-yl]butan-1-one

C16H28N4O2 — CID 86798223

IUPAC3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(2-methoxyethyl)piperazin-1-yl]butan-1-one
SMILESCOCCN1CCN(C(=O)CC(C)c2c(C)n[nH]c2C)CC1
InChIInChI=1S/C16H28N4O2/c1-12(16-13(2)17-18-14(16)3)11-15(21)20-7-5-19(6-8-20)9-10-22-4/h12H,5-11H2,1-4H3,(H,17,18)
InChIKeyZEZSQYQQBQTURH-UHFFFAOYSA-N
MW308.43 g/mol
LogP1.31
Rot. Bonds6

About 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(2-methoxyethyl)piperazin-1-yl]butan-1-one

3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(2-methoxyethyl)piperazin-1-yl]butan-1-one (PubChem CID 86798223) has the molecular formula C16H28N4O2 and a molecular weight of 308.43 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(2-methoxyethyl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(2-methoxyethyl)piperazin-1-yl]butan-1-one
PubChem CID86798223
Molecular FormulaC16H28N4O2
Molecular Weight308.43 g/mol
Exact Mass308.22
IUPAC Name3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(2-methoxyethyl)piperazin-1-yl]butan-1-one
SMILESCOCCN1CCN(C(=O)CC(C)c2c(C)n[nH]c2C)CC1
InChIInChI=1S/C16H28N4O2/c1-12(16-13(2)17-18-14(16)3)11-15(21)20-7-5-19(6-8-20)9-10-22-4/h12H,5-11H2,1-4H3,(H,17,18)
InChIKeyZEZSQYQQBQTURH-UHFFFAOYSA-N
XLogP1.31
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(2-methoxyethyl)piperazin-1-yl]butan-1-one?
The IUPAC name of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(2-methoxyethyl)piperazin-1-yl]butan-1-one (CID 86798223) is 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(2-methoxyethyl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(2-methoxyethyl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(2-methoxyethyl)piperazin-1-yl]butan-1-one is COCCN1CCN(C(=O)CC(C)c2c(C)n[nH]c2C)CC1.
What is the InChIKey of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(2-methoxyethyl)piperazin-1-yl]butan-1-one?
The InChIKey is ZEZSQYQQBQTURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O2/c1-12(16-13(2)17-18-14(16)3)11-15(21)20-7-5-19(6-8-20)9-10-22-4/h12H,5-11H2,1-4H3,(H,17,18).
What are the key properties of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(2-methoxyethyl)piperazin-1-yl]butan-1-one?
3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(2-methoxyethyl)piperazin-1-yl]butan-1-one has a molecular weight of 308.43 g/mol, XLogP of 1.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(2-methoxyethyl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 86798223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).