3-[4-(3-methylbutanoyl)piperazin-1-yl]-1-(1-methylpyrazol-4-yl)piperidin-2-one

C18H29N5O2 — CID 75467806

IUPAC3-[4-(3-methylbutanoyl)piperazin-1-yl]-1-(1-methylpyrazol-4-yl)piperidin-2-one
SMILESCC(C)CC(=O)N1CCN(C2CCCN(c3cnn(C)c3)C2=O)CC1
InChIInChI=1S/C18H29N5O2/c1-14(2)11-17(24)22-9-7-21(8-10-22)16-5-4-6-23(18(16)25)15-12-19-20(3)13-15/h12-14,16H,4-11H2,1-3H3
InChIKeyWKSDRZDSSZLGBH-UHFFFAOYSA-N
MW347.46 g/mol
LogP1.11
Rot. Bonds4

About 3-[4-(3-methylbutanoyl)piperazin-1-yl]-1-(1-methylpyrazol-4-yl)piperidin-2-one

3-[4-(3-methylbutanoyl)piperazin-1-yl]-1-(1-methylpyrazol-4-yl)piperidin-2-one (PubChem CID 75467806) has the molecular formula C18H29N5O2 and a molecular weight of 347.46 g/mol. Its IUPAC name is 3-[4-(3-methylbutanoyl)piperazin-1-yl]-1-(1-methylpyrazol-4-yl)piperidin-2-one.

Molecular Properties

Compound Name3-[4-(3-methylbutanoyl)piperazin-1-yl]-1-(1-methylpyrazol-4-yl)piperidin-2-one
PubChem CID75467806
Molecular FormulaC18H29N5O2
Molecular Weight347.46 g/mol
Exact Mass347.23
IUPAC Name3-[4-(3-methylbutanoyl)piperazin-1-yl]-1-(1-methylpyrazol-4-yl)piperidin-2-one
SMILESCC(C)CC(=O)N1CCN(C2CCCN(c3cnn(C)c3)C2=O)CC1
InChIInChI=1S/C18H29N5O2/c1-14(2)11-17(24)22-9-7-21(8-10-22)16-5-4-6-23(18(16)25)15-12-19-20(3)13-15/h12-14,16H,4-11H2,1-3H3
InChIKeyWKSDRZDSSZLGBH-UHFFFAOYSA-N
XLogP1.11
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-methylbutanoyl)piperazin-1-yl]-1-(1-methylpyrazol-4-yl)piperidin-2-one?
The IUPAC name of 3-[4-(3-methylbutanoyl)piperazin-1-yl]-1-(1-methylpyrazol-4-yl)piperidin-2-one (CID 75467806) is 3-[4-(3-methylbutanoyl)piperazin-1-yl]-1-(1-methylpyrazol-4-yl)piperidin-2-one.
What is the SMILES notation for 3-[4-(3-methylbutanoyl)piperazin-1-yl]-1-(1-methylpyrazol-4-yl)piperidin-2-one?
The canonical SMILES for 3-[4-(3-methylbutanoyl)piperazin-1-yl]-1-(1-methylpyrazol-4-yl)piperidin-2-one is CC(C)CC(=O)N1CCN(C2CCCN(c3cnn(C)c3)C2=O)CC1.
What is the InChIKey of 3-[4-(3-methylbutanoyl)piperazin-1-yl]-1-(1-methylpyrazol-4-yl)piperidin-2-one?
The InChIKey is WKSDRZDSSZLGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O2/c1-14(2)11-17(24)22-9-7-21(8-10-22)16-5-4-6-23(18(16)25)15-12-19-20(3)13-15/h12-14,16H,4-11H2,1-3H3.
What are the key properties of 3-[4-(3-methylbutanoyl)piperazin-1-yl]-1-(1-methylpyrazol-4-yl)piperidin-2-one?
3-[4-(3-methylbutanoyl)piperazin-1-yl]-1-(1-methylpyrazol-4-yl)piperidin-2-one has a molecular weight of 347.46 g/mol, XLogP of 1.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-methylbutanoyl)piperazin-1-yl]-1-(1-methylpyrazol-4-yl)piperidin-2-one is sourced from PubChem (CID 75467806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).