(2S)-1-[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one

C19H26N4O2 — CID 95601884

IUPAC(2S)-1-[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one
SMILESC[C@@H](Cn1cccn1)C(=O)N1CCN(C[C@@H](O)c2ccccc2)CC1
InChIInChI=1S/C19H26N4O2/c1-16(14-23-9-5-8-20-23)19(25)22-12-10-21(11-13-22)15-18(24)17-6-3-2-4-7-17/h2-9,16,18,24H,10-15H2,1H3/t16-,18+/m0/s1
InChIKeyBHJFTMWRSYQVQE-FUHWJXTLSA-N
MW342.44 g/mol
LogP1.40
Rot. Bonds6

About (2S)-1-[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one

(2S)-1-[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one (PubChem CID 95601884) has the molecular formula C19H26N4O2 and a molecular weight of 342.44 g/mol. Its IUPAC name is (2S)-1-[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one.

Molecular Properties

Compound Name(2S)-1-[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one
PubChem CID95601884
Molecular FormulaC19H26N4O2
Molecular Weight342.44 g/mol
Exact Mass342.21
IUPAC Name(2S)-1-[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one
SMILESC[C@@H](Cn1cccn1)C(=O)N1CCN(C[C@@H](O)c2ccccc2)CC1
InChIInChI=1S/C19H26N4O2/c1-16(14-23-9-5-8-20-23)19(25)22-12-10-21(11-13-22)15-18(24)17-6-3-2-4-7-17/h2-9,16,18,24H,10-15H2,1H3/t16-,18+/m0/s1
InChIKeyBHJFTMWRSYQVQE-FUHWJXTLSA-N
XLogP1.40
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(2-hydroxypropyl)piperazin-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one
CID 56802492
(2S)-1-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one
CID 95325587
(1R)-1-phenyl-2-pyrazol-1-ylethanol
CID 712326
1-(4-ethylsulfonylpiperazin-1-yl)-2-methyl-3-pyrazol-1-ylpropan-1-one
CID 131936506
(2R)-1-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one
CID 95307988
(2R)-2-ethoxy-1-[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]butan-1-one
CID 95347642
1-[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-3-methylbutane-1,2-dione
CID 124744287
ethyl 4-[(2S)-2-hydroxy-2-phenylethyl]piperazine-1-carboxylate
CID 2106477
ethyl 4-(2-hydroxy-2-phenylethyl)piperazine-1-carboxylate
CID 3269514
2-methyl-3-pyrazol-1-yl-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]propan-1-one
CID 131950339
2,2-diphenyl-1-[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]ethanone
CID 90508606
(2S)-1-[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-2-prop-2-enoxypropan-1-one
CID 95601915

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one?
The IUPAC name of (2S)-1-[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one (CID 95601884) is (2S)-1-[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one.
What is the SMILES notation for (2S)-1-[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one?
The canonical SMILES for (2S)-1-[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one is C[C@@H](Cn1cccn1)C(=O)N1CCN(C[C@@H](O)c2ccccc2)CC1.
What is the InChIKey of (2S)-1-[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one?
The InChIKey is BHJFTMWRSYQVQE-FUHWJXTLSA-N. The full InChI is InChI=1S/C19H26N4O2/c1-16(14-23-9-5-8-20-23)19(25)22-12-10-21(11-13-22)15-18(24)17-6-3-2-4-7-17/h2-9,16,18,24H,10-15H2,1H3/t16-,18+/m0/s1.
What are the key properties of (2S)-1-[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one?
(2S)-1-[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one has a molecular weight of 342.44 g/mol, XLogP of 1.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one is sourced from PubChem (CID 95601884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).