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

C19H31N5O2 — CID 75467814

IUPAC3-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-1-(1-methylpyrazol-4-yl)piperidin-2-one
SMILESCn1cc(N2CCCC(N3CCN(C(=O)CC(C)(C)C)CC3)C2=O)cn1
InChIInChI=1S/C19H31N5O2/c1-19(2,3)12-17(25)23-10-8-22(9-11-23)16-6-5-7-24(18(16)26)15-13-20-21(4)14-15/h13-14,16H,5-12H2,1-4H3
InChIKeyAPPVAYHPVCQGHG-UHFFFAOYSA-N
MW361.49 g/mol
LogP1.50
Rot. Bonds3

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

3-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-1-(1-methylpyrazol-4-yl)piperidin-2-one (PubChem CID 75467814) has the molecular formula C19H31N5O2 and a molecular weight of 361.49 g/mol. Its IUPAC name is 3-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-1-(1-methylpyrazol-4-yl)piperidin-2-one.

Molecular Properties

Compound Name3-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-1-(1-methylpyrazol-4-yl)piperidin-2-one
PubChem CID75467814
Molecular FormulaC19H31N5O2
Molecular Weight361.49 g/mol
Exact Mass361.25
IUPAC Name3-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-1-(1-methylpyrazol-4-yl)piperidin-2-one
SMILESCn1cc(N2CCCC(N3CCN(C(=O)CC(C)(C)C)CC3)C2=O)cn1
InChIInChI=1S/C19H31N5O2/c1-19(2,3)12-17(25)23-10-8-22(9-11-23)16-6-5-7-24(18(16)26)15-13-20-21(4)14-15/h13-14,16H,5-12H2,1-4H3
InChIKeyAPPVAYHPVCQGHG-UHFFFAOYSA-N
XLogP1.50
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-1-(1-methylpyrazol-4-yl)piperidin-2-one?
The IUPAC name of 3-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-1-(1-methylpyrazol-4-yl)piperidin-2-one (CID 75467814) is 3-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-1-(1-methylpyrazol-4-yl)piperidin-2-one.
What is the SMILES notation for 3-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-1-(1-methylpyrazol-4-yl)piperidin-2-one?
The canonical SMILES for 3-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-1-(1-methylpyrazol-4-yl)piperidin-2-one is Cn1cc(N2CCCC(N3CCN(C(=O)CC(C)(C)C)CC3)C2=O)cn1.
What is the InChIKey of 3-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-1-(1-methylpyrazol-4-yl)piperidin-2-one?
The InChIKey is APPVAYHPVCQGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O2/c1-19(2,3)12-17(25)23-10-8-22(9-11-23)16-6-5-7-24(18(16)26)15-13-20-21(4)14-15/h13-14,16H,5-12H2,1-4H3.
What are the key properties of 3-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-1-(1-methylpyrazol-4-yl)piperidin-2-one?
3-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-1-(1-methylpyrazol-4-yl)piperidin-2-one has a molecular weight of 361.49 g/mol, XLogP of 1.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-1-(1-methylpyrazol-4-yl)piperidin-2-one is sourced from PubChem (CID 75467814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).