(3S)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-(4-hydroxy-4-phenylpiperidin-1-yl)butan-1-one

C22H29N3O3 — CID 126449738

IUPAC(3S)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-(4-hydroxy-4-phenylpiperidin-1-yl)butan-1-one
SMILESCC(=O)c1c(C)nn([C@@H](C)CC(=O)N2CCC(O)(c3ccccc3)CC2)c1C
InChIInChI=1S/C22H29N3O3/c1-15(25-17(3)21(18(4)26)16(2)23-25)14-20(27)24-12-10-22(28,11-13-24)19-8-6-5-7-9-19/h5-9,15,28H,10-14H2,1-4H3/t15-/m0/s1
InChIKeyOVLPHDPUHQMCKW-HNNXBMFYSA-N
MW383.49 g/mol
LogP3.16
Rot. Bonds5

About (3S)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-(4-hydroxy-4-phenylpiperidin-1-yl)butan-1-one

(3S)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-(4-hydroxy-4-phenylpiperidin-1-yl)butan-1-one (PubChem CID 126449738) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is (3S)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-(4-hydroxy-4-phenylpiperidin-1-yl)butan-1-one.

Molecular Properties

Compound Name(3S)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-(4-hydroxy-4-phenylpiperidin-1-yl)butan-1-one
PubChem CID126449738
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Name(3S)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-(4-hydroxy-4-phenylpiperidin-1-yl)butan-1-one
SMILESCC(=O)c1c(C)nn([C@@H](C)CC(=O)N2CCC(O)(c3ccccc3)CC2)c1C
InChIInChI=1S/C22H29N3O3/c1-15(25-17(3)21(18(4)26)16(2)23-25)14-20(27)24-12-10-22(28,11-13-24)19-8-6-5-7-9-19/h5-9,15,28H,10-14H2,1-4H3/t15-/m0/s1
InChIKeyOVLPHDPUHQMCKW-HNNXBMFYSA-N
XLogP3.16
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-(4-hydroxy-4-phenylpiperidin-1-yl)butan-1-one?
The IUPAC name of (3S)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-(4-hydroxy-4-phenylpiperidin-1-yl)butan-1-one (CID 126449738) is (3S)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-(4-hydroxy-4-phenylpiperidin-1-yl)butan-1-one.
What is the SMILES notation for (3S)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-(4-hydroxy-4-phenylpiperidin-1-yl)butan-1-one?
The canonical SMILES for (3S)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-(4-hydroxy-4-phenylpiperidin-1-yl)butan-1-one is CC(=O)c1c(C)nn([C@@H](C)CC(=O)N2CCC(O)(c3ccccc3)CC2)c1C.
What is the InChIKey of (3S)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-(4-hydroxy-4-phenylpiperidin-1-yl)butan-1-one?
The InChIKey is OVLPHDPUHQMCKW-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-15(25-17(3)21(18(4)26)16(2)23-25)14-20(27)24-12-10-22(28,11-13-24)19-8-6-5-7-9-19/h5-9,15,28H,10-14H2,1-4H3/t15-/m0/s1.
What are the key properties of (3S)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-(4-hydroxy-4-phenylpiperidin-1-yl)butan-1-one?
(3S)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-(4-hydroxy-4-phenylpiperidin-1-yl)butan-1-one has a molecular weight of 383.49 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-(4-hydroxy-4-phenylpiperidin-1-yl)butan-1-one is sourced from PubChem (CID 126449738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).