1-[3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone

C21H28FN5O — CID 24791424

IUPAC1-[3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone
SMILESCc1ccn(CC(=O)N2CCCC(N3CCN(c4ccccc4F)CC3)C2)n1
InChIInChI=1S/C21H28FN5O/c1-17-8-10-27(23-17)16-21(28)26-9-4-5-18(15-26)24-11-13-25(14-12-24)20-7-3-2-6-19(20)22/h2-3,6-8,10,18H,4-5,9,11-16H2,1H3
InChIKeyKJGZGLFUJSMAFV-UHFFFAOYSA-N
MW385.49 g/mol
LogP2.14
Rot. Bonds4

About 1-[3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone

1-[3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone (PubChem CID 24791424) has the molecular formula C21H28FN5O and a molecular weight of 385.49 g/mol. Its IUPAC name is 1-[3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone
PubChem CID24791424
Molecular FormulaC21H28FN5O
Molecular Weight385.49 g/mol
Exact Mass385.23
IUPAC Name1-[3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone
SMILESCc1ccn(CC(=O)N2CCCC(N3CCN(c4ccccc4F)CC3)C2)n1
InChIInChI=1S/C21H28FN5O/c1-17-8-10-27(23-17)16-21(28)26-9-4-5-18(15-26)24-11-13-25(14-12-24)20-7-3-2-6-19(20)22/h2-3,6-8,10,18H,4-5,9,11-16H2,1H3
InChIKeyKJGZGLFUJSMAFV-UHFFFAOYSA-N
XLogP2.14
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone?
The IUPAC name of 1-[3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone (CID 24791424) is 1-[3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone.
What is the SMILES notation for 1-[3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone?
The canonical SMILES for 1-[3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone is Cc1ccn(CC(=O)N2CCCC(N3CCN(c4ccccc4F)CC3)C2)n1.
What is the InChIKey of 1-[3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone?
The InChIKey is KJGZGLFUJSMAFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN5O/c1-17-8-10-27(23-17)16-21(28)26-9-4-5-18(15-26)24-11-13-25(14-12-24)20-7-3-2-6-19(20)22/h2-3,6-8,10,18H,4-5,9,11-16H2,1H3.
What are the key properties of 1-[3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone?
1-[3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone has a molecular weight of 385.49 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone is sourced from PubChem (CID 24791424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).