1-cyclopentyl-4-[[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]methyl]piperazine-2,3-dione

C19H21FN4O2 — CID 166103478

IUPAC1-cyclopentyl-4-[[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]methyl]piperazine-2,3-dione
SMILESO=C1C(=O)N(C2CCCC2)CCN1Cc1ccc(-c2cn[nH]c2)cc1F
InChIInChI=1S/C19H21FN4O2/c20-17-9-13(15-10-21-22-11-15)5-6-14(17)12-23-7-8-24(19(26)18(23)25)16-3-1-2-4-16/h5-6,9-11,16H,1-4,7-8,12H2,(H,21,22)
InChIKeyXRPRTLGDXLXYBN-UHFFFAOYSA-N
MW356.40 g/mol
LogP2.33
Rot. Bonds4

About 1-cyclopentyl-4-[[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]methyl]piperazine-2,3-dione

1-cyclopentyl-4-[[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]methyl]piperazine-2,3-dione (PubChem CID 166103478) has the molecular formula C19H21FN4O2 and a molecular weight of 356.40 g/mol. Its IUPAC name is 1-cyclopentyl-4-[[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]methyl]piperazine-2,3-dione.

Molecular Properties

Compound Name1-cyclopentyl-4-[[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]methyl]piperazine-2,3-dione
PubChem CID166103478
Molecular FormulaC19H21FN4O2
Molecular Weight356.40 g/mol
Exact Mass356.16
IUPAC Name1-cyclopentyl-4-[[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]methyl]piperazine-2,3-dione
SMILESO=C1C(=O)N(C2CCCC2)CCN1Cc1ccc(-c2cn[nH]c2)cc1F
InChIInChI=1S/C19H21FN4O2/c20-17-9-13(15-10-21-22-11-15)5-6-14(17)12-23-7-8-24(19(26)18(23)25)16-3-1-2-4-16/h5-6,9-11,16H,1-4,7-8,12H2,(H,21,22)
InChIKeyXRPRTLGDXLXYBN-UHFFFAOYSA-N
XLogP2.33
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(3S,5R)-3-amino-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)piperidin-1-yl]-1-[(3R)-3-fluoropyrrolidin-1-yl]ethanone
CID 67977926
N-methyl-2-{3-oxo-1-[2-(trifluoromethyl)benzyl]piperazin-2-yl}-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide
CID 16191596
(S)-2-((S)-1-(4-(1H-pyrazol-4-yl)phenyl)-2,2,2-trifluoroethylamino)-N-((S)-1-cyano-2-phenylethyl)-4-fluoro-4-methylpentanamide
CID 52945985
(4-cyclobutylpiperazin-1-yl)-[(1S)-2-[4-(1H-pyrazol-4-yl)phenyl]cyclopropyl]methanone
CID 57618982
(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 90430323
(2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(1H-pyrazol-4-yl)acetyl]pyrrolidine-2-carboxamide
CID 167188681
2-[1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl]-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide
CID 16190051
1-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
CID 56879396
(2S,4R)-1-acetyl-4-fluoro-N-[(R)-(4-propan-2-ylphenyl)-(1H-pyrazol-5-yl)methyl]pyrrolidine-2-carboxamide
CID 165138937
(2S)-1-(2-acetamidoacetyl)-N-[(4-cyclopropyl-3-fluorophenyl)-(1H-pyrazol-5-yl)methyl]pyrrolidine-2-carboxamide
CID 165140442
3-acetamido-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]piperidine-1-carboxamide
CID 51084874
(2S)-2-amino-1-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
CID 56753036

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-4-[[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]methyl]piperazine-2,3-dione?
The IUPAC name of 1-cyclopentyl-4-[[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]methyl]piperazine-2,3-dione (CID 166103478) is 1-cyclopentyl-4-[[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]methyl]piperazine-2,3-dione.
What is the SMILES notation for 1-cyclopentyl-4-[[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]methyl]piperazine-2,3-dione?
The canonical SMILES for 1-cyclopentyl-4-[[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]methyl]piperazine-2,3-dione is O=C1C(=O)N(C2CCCC2)CCN1Cc1ccc(-c2cn[nH]c2)cc1F.
What is the InChIKey of 1-cyclopentyl-4-[[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]methyl]piperazine-2,3-dione?
The InChIKey is XRPRTLGDXLXYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O2/c20-17-9-13(15-10-21-22-11-15)5-6-14(17)12-23-7-8-24(19(26)18(23)25)16-3-1-2-4-16/h5-6,9-11,16H,1-4,7-8,12H2,(H,21,22).
What are the key properties of 1-cyclopentyl-4-[[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]methyl]piperazine-2,3-dione?
1-cyclopentyl-4-[[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]methyl]piperazine-2,3-dione has a molecular weight of 356.40 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-4-[[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]methyl]piperazine-2,3-dione is sourced from PubChem (CID 166103478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).