1-[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one

C19H26N4O2 — CID 95344111

IUPAC1-[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
SMILESCn1cc(CCC(=O)N2CCN(C[C@@H](O)c3ccccc3)CC2)cn1
InChIInChI=1S/C19H26N4O2/c1-21-14-16(13-20-21)7-8-19(25)23-11-9-22(10-12-23)15-18(24)17-5-3-2-4-6-17/h2-6,13-14,18,24H,7-12,15H2,1H3/t18-/m1/s1
InChIKeyUQCIOWYOQQHKLD-GOSISDBHSA-N
MW342.44 g/mol
LogP1.23
Rot. Bonds6

About 1-[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one

1-[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one (PubChem CID 95344111) has the molecular formula C19H26N4O2 and a molecular weight of 342.44 g/mol. Its IUPAC name is 1-[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
PubChem CID95344111
Molecular FormulaC19H26N4O2
Molecular Weight342.44 g/mol
Exact Mass342.21
IUPAC Name1-[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
SMILESCn1cc(CCC(=O)N2CCN(C[C@@H](O)c3ccccc3)CC2)cn1
InChIInChI=1S/C19H26N4O2/c1-21-14-16(13-20-21)7-8-19(25)23-11-9-22(10-12-23)15-18(24)17-5-3-2-4-6-17/h2-6,13-14,18,24H,7-12,15H2,1H3/t18-/m1/s1
InChIKeyUQCIOWYOQQHKLD-GOSISDBHSA-N
XLogP1.23
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 ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 95311755
1-[4-(2-methylpropyl)piperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
CID 60528022
1-[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
CID 95340534
1-[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 95334915
1-(4-benzyl-6-methyl-1,4-diazepan-1-yl)-3-(1-methylpyrazol-4-yl)propan-1-one
CID 122152031
3-(2-aminophenyl)-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]propan-1-one
CID 120613040
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]propan-1-one
CID 86945383
1-[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-2-phenylethanone
CID 94085003
1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]-4-methoxybutan-1-one
CID 56802145
3-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]-1-piperazin-1-ylpropan-1-one
CID 120982698
1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride
CID 119879983
1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propan-1-one
CID 86905277

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one?
The IUPAC name of 1-[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one (CID 95344111) is 1-[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one.
What is the SMILES notation for 1-[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one?
The canonical SMILES for 1-[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one is Cn1cc(CCC(=O)N2CCN(C[C@@H](O)c3ccccc3)CC2)cn1.
What is the InChIKey of 1-[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one?
The InChIKey is UQCIOWYOQQHKLD-GOSISDBHSA-N. The full InChI is InChI=1S/C19H26N4O2/c1-21-14-16(13-20-21)7-8-19(25)23-11-9-22(10-12-23)15-18(24)17-5-3-2-4-6-17/h2-6,13-14,18,24H,7-12,15H2,1H3/t18-/m1/s1.
What are the key properties of 1-[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one?
1-[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one has a molecular weight of 342.44 g/mol, XLogP of 1.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one is sourced from PubChem (CID 95344111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).