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

C24H33N5O2 — CID 86814843

IUPAC3-[4-[3-(2-methylphenyl)butanoyl]piperazin-1-yl]-1-(1-methylpyrazol-4-yl)piperidin-2-one
SMILESCc1ccccc1C(C)CC(=O)N1CCN(C2CCCN(c3cnn(C)c3)C2=O)CC1
InChIInChI=1S/C24H33N5O2/c1-18-7-4-5-8-21(18)19(2)15-23(30)28-13-11-27(12-14-28)22-9-6-10-29(24(22)31)20-16-25-26(3)17-20/h4-5,7-8,16-17,19,22H,6,9-15H2,1-3H3
InChIKeyQYVZNUQEOWGAQH-UHFFFAOYSA-N
MW423.56 g/mol
LogP2.56
Rot. Bonds5

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

3-[4-[3-(2-methylphenyl)butanoyl]piperazin-1-yl]-1-(1-methylpyrazol-4-yl)piperidin-2-one (PubChem CID 86814843) has the molecular formula C24H33N5O2 and a molecular weight of 423.56 g/mol. Its IUPAC name is 3-[4-[3-(2-methylphenyl)butanoyl]piperazin-1-yl]-1-(1-methylpyrazol-4-yl)piperidin-2-one.

Molecular Properties

Compound Name3-[4-[3-(2-methylphenyl)butanoyl]piperazin-1-yl]-1-(1-methylpyrazol-4-yl)piperidin-2-one
PubChem CID86814843
Molecular FormulaC24H33N5O2
Molecular Weight423.56 g/mol
Exact Mass423.26
IUPAC Name3-[4-[3-(2-methylphenyl)butanoyl]piperazin-1-yl]-1-(1-methylpyrazol-4-yl)piperidin-2-one
SMILESCc1ccccc1C(C)CC(=O)N1CCN(C2CCCN(c3cnn(C)c3)C2=O)CC1
InChIInChI=1S/C24H33N5O2/c1-18-7-4-5-8-21(18)19(2)15-23(30)28-13-11-27(12-14-28)22-9-6-10-29(24(22)31)20-16-25-26(3)17-20/h4-5,7-8,16-17,19,22H,6,9-15H2,1-3H3
InChIKeyQYVZNUQEOWGAQH-UHFFFAOYSA-N
XLogP2.56
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(2-methylphenyl)butanoyl]piperazin-1-yl]-1-(1-methylpyrazol-4-yl)piperidin-2-one?
The IUPAC name of 3-[4-[3-(2-methylphenyl)butanoyl]piperazin-1-yl]-1-(1-methylpyrazol-4-yl)piperidin-2-one (CID 86814843) is 3-[4-[3-(2-methylphenyl)butanoyl]piperazin-1-yl]-1-(1-methylpyrazol-4-yl)piperidin-2-one.
What is the SMILES notation for 3-[4-[3-(2-methylphenyl)butanoyl]piperazin-1-yl]-1-(1-methylpyrazol-4-yl)piperidin-2-one?
The canonical SMILES for 3-[4-[3-(2-methylphenyl)butanoyl]piperazin-1-yl]-1-(1-methylpyrazol-4-yl)piperidin-2-one is Cc1ccccc1C(C)CC(=O)N1CCN(C2CCCN(c3cnn(C)c3)C2=O)CC1.
What is the InChIKey of 3-[4-[3-(2-methylphenyl)butanoyl]piperazin-1-yl]-1-(1-methylpyrazol-4-yl)piperidin-2-one?
The InChIKey is QYVZNUQEOWGAQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O2/c1-18-7-4-5-8-21(18)19(2)15-23(30)28-13-11-27(12-14-28)22-9-6-10-29(24(22)31)20-16-25-26(3)17-20/h4-5,7-8,16-17,19,22H,6,9-15H2,1-3H3.
What are the key properties of 3-[4-[3-(2-methylphenyl)butanoyl]piperazin-1-yl]-1-(1-methylpyrazol-4-yl)piperidin-2-one?
3-[4-[3-(2-methylphenyl)butanoyl]piperazin-1-yl]-1-(1-methylpyrazol-4-yl)piperidin-2-one has a molecular weight of 423.56 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(2-methylphenyl)butanoyl]piperazin-1-yl]-1-(1-methylpyrazol-4-yl)piperidin-2-one is sourced from PubChem (CID 86814843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).