1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethane-1,2-dione

C20H23FN4O3 — CID 27035695

IUPAC1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethane-1,2-dione
SMILESCC(=O)c1ccc(N2CCN(C(=O)C(=O)c3c(C)nn(C)c3C)CC2)c(F)c1
InChIInChI=1S/C20H23FN4O3/c1-12-18(13(2)23(4)22-12)19(27)20(28)25-9-7-24(8-10-25)17-6-5-15(14(3)26)11-16(17)21/h5-6,11H,7-10H2,1-4H3
InChIKeyBKRSHFWPBZEWEP-UHFFFAOYSA-N
MW386.43 g/mol
LogP1.91
Rot. Bonds4

About 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethane-1,2-dione

1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethane-1,2-dione (PubChem CID 27035695) has the molecular formula C20H23FN4O3 and a molecular weight of 386.43 g/mol. Its IUPAC name is 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethane-1,2-dione
PubChem CID27035695
Molecular FormulaC20H23FN4O3
Molecular Weight386.43 g/mol
Exact Mass386.18
IUPAC Name1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethane-1,2-dione
SMILESCC(=O)c1ccc(N2CCN(C(=O)C(=O)c3c(C)nn(C)c3C)CC2)c(F)c1
InChIInChI=1S/C20H23FN4O3/c1-12-18(13(2)23(4)22-12)19(27)20(28)25-9-7-24(8-10-25)17-6-5-15(14(3)26)11-16(17)21/h5-6,11H,7-10H2,1-4H3
InChIKeyBKRSHFWPBZEWEP-UHFFFAOYSA-N
XLogP1.91
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethane-1,2-dione?
The IUPAC name of 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethane-1,2-dione (CID 27035695) is 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethane-1,2-dione.
What is the SMILES notation for 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethane-1,2-dione?
The canonical SMILES for 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethane-1,2-dione is CC(=O)c1ccc(N2CCN(C(=O)C(=O)c3c(C)nn(C)c3C)CC2)c(F)c1.
What is the InChIKey of 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethane-1,2-dione?
The InChIKey is BKRSHFWPBZEWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O3/c1-12-18(13(2)23(4)22-12)19(27)20(28)25-9-7-24(8-10-25)17-6-5-15(14(3)26)11-16(17)21/h5-6,11H,7-10H2,1-4H3.
What are the key properties of 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethane-1,2-dione?
1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethane-1,2-dione has a molecular weight of 386.43 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethane-1,2-dione is sourced from PubChem (CID 27035695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).