1-[(3R)-3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-pyridin-3-ylethane-1,2-dione

C21H19FN4O2 — CID 95209428

IUPAC1-[(3R)-3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-pyridin-3-ylethane-1,2-dione
SMILESO=C(C(=O)N1CCC[C@@H](c2[nH]ncc2-c2ccc(F)cc2)C1)c1cccnc1
InChIInChI=1S/C21H19FN4O2/c22-17-7-5-14(6-8-17)18-12-24-25-19(18)16-4-2-10-26(13-16)21(28)20(27)15-3-1-9-23-11-15/h1,3,5-9,11-12,16H,2,4,10,13H2,(H,24,25)/t16-/m1/s1
InChIKeyXTXCBNYHMXAVTO-MRXNPFEDSA-N
MW378.41 g/mol
LogP3.20
Rot. Bonds4

About 1-[(3R)-3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-pyridin-3-ylethane-1,2-dione

1-[(3R)-3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-pyridin-3-ylethane-1,2-dione (PubChem CID 95209428) has the molecular formula C21H19FN4O2 and a molecular weight of 378.41 g/mol. Its IUPAC name is 1-[(3R)-3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-pyridin-3-ylethane-1,2-dione.

Molecular Properties

Compound Name1-[(3R)-3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-pyridin-3-ylethane-1,2-dione
PubChem CID95209428
Molecular FormulaC21H19FN4O2
Molecular Weight378.41 g/mol
Exact Mass378.15
IUPAC Name1-[(3R)-3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-pyridin-3-ylethane-1,2-dione
SMILESO=C(C(=O)N1CCC[C@@H](c2[nH]ncc2-c2ccc(F)cc2)C1)c1cccnc1
InChIInChI=1S/C21H19FN4O2/c22-17-7-5-14(6-8-17)18-12-24-25-19(18)16-4-2-10-26(13-16)21(28)20(27)15-3-1-9-23-11-15/h1,3,5-9,11-12,16H,2,4,10,13H2,(H,24,25)/t16-/m1/s1
InChIKeyXTXCBNYHMXAVTO-MRXNPFEDSA-N
XLogP3.20
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-pyrazin-2-ylmethanone
CID 110268757
[3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-pyridin-2-ylmethanone
CID 70775154
1-[(3S)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione
CID 95216001
[3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-pyridin-4-ylmethanone
CID 56748606
N-[2-[(3R)-3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-2-methylpropanamide
CID 95201886
[(3S)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-pyrazin-2-ylmethanone
CID 95221804
(3,5-dimethyl-1,2-oxazol-4-yl)-[3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone
CID 70722084
3-(4-chlorophenyl)-1-[3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one
CID 110268799
2-[3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl]-5-hydroxypyran-4-one
CID 56738820
[3-(4-pyridin-4-yl-1H-pyrazol-5-yl)piperidin-1-yl]-(1,2-thiazol-4-yl)methanone
CID 110214007
4-[[(3S)-3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid
CID 95220798
1-[3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one
CID 70756873

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-pyridin-3-ylethane-1,2-dione?
The IUPAC name of 1-[(3R)-3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-pyridin-3-ylethane-1,2-dione (CID 95209428) is 1-[(3R)-3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-pyridin-3-ylethane-1,2-dione.
What is the SMILES notation for 1-[(3R)-3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-pyridin-3-ylethane-1,2-dione?
The canonical SMILES for 1-[(3R)-3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-pyridin-3-ylethane-1,2-dione is O=C(C(=O)N1CCC[C@@H](c2[nH]ncc2-c2ccc(F)cc2)C1)c1cccnc1.
What is the InChIKey of 1-[(3R)-3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-pyridin-3-ylethane-1,2-dione?
The InChIKey is XTXCBNYHMXAVTO-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H19FN4O2/c22-17-7-5-14(6-8-17)18-12-24-25-19(18)16-4-2-10-26(13-16)21(28)20(27)15-3-1-9-23-11-15/h1,3,5-9,11-12,16H,2,4,10,13H2,(H,24,25)/t16-/m1/s1.
What are the key properties of 1-[(3R)-3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-pyridin-3-ylethane-1,2-dione?
1-[(3R)-3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-pyridin-3-ylethane-1,2-dione has a molecular weight of 378.41 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-pyridin-3-ylethane-1,2-dione is sourced from PubChem (CID 95209428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).