1-(4-benzoylpiperidin-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethane-1,2-dione

C20H23N3O3 — CID 41310074

IUPAC1-(4-benzoylpiperidin-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethane-1,2-dione
SMILESCc1nn(C)c(C)c1C(=O)C(=O)N1CCC(C(=O)c2ccccc2)CC1
InChIInChI=1S/C20H23N3O3/c1-13-17(14(2)22(3)21-13)19(25)20(26)23-11-9-16(10-12-23)18(24)15-7-5-4-6-8-15/h4-8,16H,9-12H2,1-3H3
InChIKeyBIRWVIJINXYPLX-UHFFFAOYSA-N
MW353.42 g/mol
LogP2.34
Rot. Bonds4

About 1-(4-benzoylpiperidin-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethane-1,2-dione

1-(4-benzoylpiperidin-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethane-1,2-dione (PubChem CID 41310074) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is 1-(4-benzoylpiperidin-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-benzoylpiperidin-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethane-1,2-dione
PubChem CID41310074
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name1-(4-benzoylpiperidin-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethane-1,2-dione
SMILESCc1nn(C)c(C)c1C(=O)C(=O)N1CCC(C(=O)c2ccccc2)CC1
InChIInChI=1S/C20H23N3O3/c1-13-17(14(2)22(3)21-13)19(25)20(26)23-11-9-16(10-12-23)18(24)15-7-5-4-6-8-15/h4-8,16H,9-12H2,1-3H3
InChIKeyBIRWVIJINXYPLX-UHFFFAOYSA-N
XLogP2.34
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethane-1,2-dione
CID 134016033
1-(3,5-dimethylpiperidin-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethane-1,2-dione
CID 42893000
2,3-dihydro-1,4-benzodioxin-6-yl-[1-(1,3,5-trimethylpyrazole-4-carbonyl)piperidin-4-yl]methanone
CID 33368421
[1-(5-methyl-2-phenyltriazole-4-carbonyl)piperidin-4-yl]-phenylmethanone
CID 17445120
N'-benzoyl-1,3,5-trimethylpyrazole-4-carbohydrazide
CID 24672088
[1-(5-methylpyrazine-2-carbonyl)piperidin-4-yl]-phenylmethanone
CID 38175380
1-[4-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]benzoyl]piperidine-4-carboxylic acid
CID 119250541
1-[4-(4-nitrophenyl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethane-1,2-dione
CID 134015977
[1-(2-methyloxirane-2-carbonyl)piperidin-4-yl]-phenylmethanone
CID 167841638
1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethane-1,2-dione
CID 27035695
(4-benzylsulfonylpiperidin-1-yl)-(1,3,5-trimethylpyrazol-4-yl)methanone
CID 119105558
(4-benzoylcyclohexyl)-phenylmethanone
CID 24722598

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzoylpiperidin-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethane-1,2-dione?
The IUPAC name of 1-(4-benzoylpiperidin-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethane-1,2-dione (CID 41310074) is 1-(4-benzoylpiperidin-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethane-1,2-dione.
What is the SMILES notation for 1-(4-benzoylpiperidin-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethane-1,2-dione?
The canonical SMILES for 1-(4-benzoylpiperidin-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethane-1,2-dione is Cc1nn(C)c(C)c1C(=O)C(=O)N1CCC(C(=O)c2ccccc2)CC1.
What is the InChIKey of 1-(4-benzoylpiperidin-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethane-1,2-dione?
The InChIKey is BIRWVIJINXYPLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-13-17(14(2)22(3)21-13)19(25)20(26)23-11-9-16(10-12-23)18(24)15-7-5-4-6-8-15/h4-8,16H,9-12H2,1-3H3.
What are the key properties of 1-(4-benzoylpiperidin-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethane-1,2-dione?
1-(4-benzoylpiperidin-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethane-1,2-dione has a molecular weight of 353.42 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzoylpiperidin-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethane-1,2-dione is sourced from PubChem (CID 41310074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).