3-(4-butanoylpiperazin-1-yl)-1-(1-methylpyrazol-4-yl)piperidin-2-one

C17H27N5O2 — CID 75467829

IUPAC3-(4-butanoylpiperazin-1-yl)-1-(1-methylpyrazol-4-yl)piperidin-2-one
SMILESCCCC(=O)N1CCN(C2CCCN(c3cnn(C)c3)C2=O)CC1
InChIInChI=1S/C17H27N5O2/c1-3-5-16(23)21-10-8-20(9-11-21)15-6-4-7-22(17(15)24)14-12-18-19(2)13-14/h12-13,15H,3-11H2,1-2H3
InChIKeyGYDHPFCWPPIKPQ-UHFFFAOYSA-N
MW333.44 g/mol
LogP0.86
Rot. Bonds4

About 3-(4-butanoylpiperazin-1-yl)-1-(1-methylpyrazol-4-yl)piperidin-2-one

3-(4-butanoylpiperazin-1-yl)-1-(1-methylpyrazol-4-yl)piperidin-2-one (PubChem CID 75467829) has the molecular formula C17H27N5O2 and a molecular weight of 333.44 g/mol. Its IUPAC name is 3-(4-butanoylpiperazin-1-yl)-1-(1-methylpyrazol-4-yl)piperidin-2-one.

Molecular Properties

Compound Name3-(4-butanoylpiperazin-1-yl)-1-(1-methylpyrazol-4-yl)piperidin-2-one
PubChem CID75467829
Molecular FormulaC17H27N5O2
Molecular Weight333.44 g/mol
Exact Mass333.22
IUPAC Name3-(4-butanoylpiperazin-1-yl)-1-(1-methylpyrazol-4-yl)piperidin-2-one
SMILESCCCC(=O)N1CCN(C2CCCN(c3cnn(C)c3)C2=O)CC1
InChIInChI=1S/C17H27N5O2/c1-3-5-16(23)21-10-8-20(9-11-21)15-6-4-7-22(17(15)24)14-12-18-19(2)13-14/h12-13,15H,3-11H2,1-2H3
InChIKeyGYDHPFCWPPIKPQ-UHFFFAOYSA-N
XLogP0.86
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-butanoylpiperazin-1-yl)-1-(1-methylpyrazol-4-yl)piperidin-2-one?
The IUPAC name of 3-(4-butanoylpiperazin-1-yl)-1-(1-methylpyrazol-4-yl)piperidin-2-one (CID 75467829) is 3-(4-butanoylpiperazin-1-yl)-1-(1-methylpyrazol-4-yl)piperidin-2-one.
What is the SMILES notation for 3-(4-butanoylpiperazin-1-yl)-1-(1-methylpyrazol-4-yl)piperidin-2-one?
The canonical SMILES for 3-(4-butanoylpiperazin-1-yl)-1-(1-methylpyrazol-4-yl)piperidin-2-one is CCCC(=O)N1CCN(C2CCCN(c3cnn(C)c3)C2=O)CC1.
What is the InChIKey of 3-(4-butanoylpiperazin-1-yl)-1-(1-methylpyrazol-4-yl)piperidin-2-one?
The InChIKey is GYDHPFCWPPIKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O2/c1-3-5-16(23)21-10-8-20(9-11-21)15-6-4-7-22(17(15)24)14-12-18-19(2)13-14/h12-13,15H,3-11H2,1-2H3.
What are the key properties of 3-(4-butanoylpiperazin-1-yl)-1-(1-methylpyrazol-4-yl)piperidin-2-one?
3-(4-butanoylpiperazin-1-yl)-1-(1-methylpyrazol-4-yl)piperidin-2-one has a molecular weight of 333.44 g/mol, XLogP of 0.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butanoylpiperazin-1-yl)-1-(1-methylpyrazol-4-yl)piperidin-2-one is sourced from PubChem (CID 75467829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).