1-[4-[3-(4-fluoro-3-methylphenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone

C21H22FN5O2 — CID 10318523

IUPAC1-[4-[3-(4-fluoro-3-methylphenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone
SMILESCc1cc(-c2n[nH]c(C3CCN(C(=O)CO)CC3)c2-c2ccncn2)ccc1F
InChIInChI=1S/C21H22FN5O2/c1-13-10-15(2-3-16(13)22)21-19(17-4-7-23-12-24-17)20(25-26-21)14-5-8-27(9-6-14)18(29)11-28/h2-4,7,10,12,14,28H,5-6,8-9,11H2,1H3,(H,25,26)
InChIKeyXDGPNBYPULFBOF-UHFFFAOYSA-N
MW395.44 g/mol
LogP2.68
Rot. Bonds4

About 1-[4-[3-(4-fluoro-3-methylphenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone

1-[4-[3-(4-fluoro-3-methylphenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone (PubChem CID 10318523) has the molecular formula C21H22FN5O2 and a molecular weight of 395.44 g/mol. Its IUPAC name is 1-[4-[3-(4-fluoro-3-methylphenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[4-[3-(4-fluoro-3-methylphenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone
PubChem CID10318523
Molecular FormulaC21H22FN5O2
Molecular Weight395.44 g/mol
Exact Mass395.18
IUPAC Name1-[4-[3-(4-fluoro-3-methylphenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone
SMILESCc1cc(-c2n[nH]c(C3CCN(C(=O)CO)CC3)c2-c2ccncn2)ccc1F
InChIInChI=1S/C21H22FN5O2/c1-13-10-15(2-3-16(13)22)21-19(17-4-7-23-12-24-17)20(25-26-21)14-5-8-27(9-6-14)18(29)11-28/h2-4,7,10,12,14,28H,5-6,8-9,11H2,1H3,(H,25,26)
InChIKeyXDGPNBYPULFBOF-UHFFFAOYSA-N
XLogP2.68
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;hydrochloride
CID 22037518
1-[4-[3-(3,4-dichlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone
CID 10071437
1-[4-[3-(4-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]ethanone
CID 91065681
[2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl] dihydrogen phosphate
CID 10322807
4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]-N,N-dimethylpiperidine-1-carboxamide
CID 46884779
1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one
CID 10024629
1-[4-[4-[2-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone
CID 10098675
1-[4-[3-(4-chlorophenyl)-4-[2-(4-fluoroanilino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone
CID 22973142
2-hydroxy-1-[4-[3-(4-methylphenyl)-4-pyrimidin-4-yl-1,2-thiazol-5-yl]piperidin-1-yl]ethanone
CID 142225807
1-[4-[3-(4-chlorophenyl)-4-[2-(1-phenylethylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone
CID 22973140
[(2R)-1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]cyclohexyl]pyrrolidin-2-yl]methanol
CID 10388404
bis(4-[5-(1-butan-2-ylpiperidin-4-yl)-3-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidine);(E)-but-2-enedioic acid;4-[3-(4-chlorophenyl)-5-(1-propylpiperidin-4-yl)-1H-pyrazol-4-yl]pyrimidine
CID 159224657

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(4-fluoro-3-methylphenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone?
The IUPAC name of 1-[4-[3-(4-fluoro-3-methylphenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone (CID 10318523) is 1-[4-[3-(4-fluoro-3-methylphenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[4-[3-(4-fluoro-3-methylphenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[4-[3-(4-fluoro-3-methylphenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone is Cc1cc(-c2n[nH]c(C3CCN(C(=O)CO)CC3)c2-c2ccncn2)ccc1F.
What is the InChIKey of 1-[4-[3-(4-fluoro-3-methylphenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone?
The InChIKey is XDGPNBYPULFBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O2/c1-13-10-15(2-3-16(13)22)21-19(17-4-7-23-12-24-17)20(25-26-21)14-5-8-27(9-6-14)18(29)11-28/h2-4,7,10,12,14,28H,5-6,8-9,11H2,1H3,(H,25,26).
What are the key properties of 1-[4-[3-(4-fluoro-3-methylphenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone?
1-[4-[3-(4-fluoro-3-methylphenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone has a molecular weight of 395.44 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(4-fluoro-3-methylphenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 10318523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).