4-(3,5-dimethylpyrazol-1-yl)-1-[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]butan-1-one

C22H31N3O2 — CID 96573982

IUPAC4-(3,5-dimethylpyrazol-1-yl)-1-[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]butan-1-one
SMILESCc1cc(C)n(CCCC(=O)N2CCC([C@@H](O)Cc3ccccc3)CC2)n1
InChIInChI=1S/C22H31N3O2/c1-17-15-18(2)25(23-17)12-6-9-22(27)24-13-10-20(11-14-24)21(26)16-19-7-4-3-5-8-19/h3-5,7-8,15,20-21,26H,6,9-14,16H2,1-2H3/t21-/m0/s1
InChIKeyKGIXDPMZVQUBFS-NRFANRHFSA-N
MW369.51 g/mol
LogP3.12
Rot. Bonds7

About 4-(3,5-dimethylpyrazol-1-yl)-1-[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]butan-1-one

4-(3,5-dimethylpyrazol-1-yl)-1-[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]butan-1-one (PubChem CID 96573982) has the molecular formula C22H31N3O2 and a molecular weight of 369.51 g/mol. Its IUPAC name is 4-(3,5-dimethylpyrazol-1-yl)-1-[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(3,5-dimethylpyrazol-1-yl)-1-[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]butan-1-one
PubChem CID96573982
Molecular FormulaC22H31N3O2
Molecular Weight369.51 g/mol
Exact Mass369.24
IUPAC Name4-(3,5-dimethylpyrazol-1-yl)-1-[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]butan-1-one
SMILESCc1cc(C)n(CCCC(=O)N2CCC([C@@H](O)Cc3ccccc3)CC2)n1
InChIInChI=1S/C22H31N3O2/c1-17-15-18(2)25(23-17)12-6-9-22(27)24-13-10-20(11-14-24)21(26)16-19-7-4-3-5-8-19/h3-5,7-8,15,20-21,26H,6,9-14,16H2,1-2H3/t21-/m0/s1
InChIKeyKGIXDPMZVQUBFS-NRFANRHFSA-N
XLogP3.12
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3,5-dimethylpyrazol-1-yl)-1-[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]butan-1-one
CID 70732290
2-(5-amino-3-methylpyrazol-1-yl)-1-[4-[(1R)-1-hydroxy-2-phenylethyl]piperidin-1-yl]ethanone
CID 124754602
1-(3-benzoylpiperidin-1-yl)-4-(3,5-dimethylpyrazol-1-yl)butan-1-one
CID 102602842
(3S,4R)-1-[4-(3,5-dimethylpyrazol-1-yl)butanoyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 70749566
2-[1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]piperidin-4-yl]acetic acid
CID 79612728
3-(3,5-dimethylpyrazol-1-yl)-1-[4-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 54878873
1-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 70767388
2-(3,5-dimethylpyrazol-1-yl)-1-[4-[1-hydroxy-2-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]ethanone
CID 154819075
1-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone
CID 91842444
4-(3,5-dimethylpyrazol-1-yl)-1-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]butan-1-one
CID 127247107
2-(4-hydroxyphenyl)-1-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]ethanone
CID 70710982
1-[3-(5-amino-1-phenylpyrazole-4-carbonyl)pyrrolidin-1-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one
CID 110239744

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylpyrazol-1-yl)-1-[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]butan-1-one?
The IUPAC name of 4-(3,5-dimethylpyrazol-1-yl)-1-[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]butan-1-one (CID 96573982) is 4-(3,5-dimethylpyrazol-1-yl)-1-[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]butan-1-one.
What is the SMILES notation for 4-(3,5-dimethylpyrazol-1-yl)-1-[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]butan-1-one?
The canonical SMILES for 4-(3,5-dimethylpyrazol-1-yl)-1-[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]butan-1-one is Cc1cc(C)n(CCCC(=O)N2CCC([C@@H](O)Cc3ccccc3)CC2)n1.
What is the InChIKey of 4-(3,5-dimethylpyrazol-1-yl)-1-[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]butan-1-one?
The InChIKey is KGIXDPMZVQUBFS-NRFANRHFSA-N. The full InChI is InChI=1S/C22H31N3O2/c1-17-15-18(2)25(23-17)12-6-9-22(27)24-13-10-20(11-14-24)21(26)16-19-7-4-3-5-8-19/h3-5,7-8,15,20-21,26H,6,9-14,16H2,1-2H3/t21-/m0/s1.
What are the key properties of 4-(3,5-dimethylpyrazol-1-yl)-1-[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]butan-1-one?
4-(3,5-dimethylpyrazol-1-yl)-1-[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]butan-1-one has a molecular weight of 369.51 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylpyrazol-1-yl)-1-[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 96573982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).