[(3S)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-[5-ethyl-1-(4-methylphenyl)pyrazol-4-yl]methanone

C22H32N4O2 — CID 98848089

IUPAC[(3S)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-[5-ethyl-1-(4-methylphenyl)pyrazol-4-yl]methanone
SMILESCCc1c(C(=O)N2CCN(C[C@H](C)O)[C@@H](CC)C2)cnn1-c1ccc(C)cc1
InChIInChI=1S/C22H32N4O2/c1-5-18-15-25(12-11-24(18)14-17(4)27)22(28)20-13-23-26(21(20)6-2)19-9-7-16(3)8-10-19/h7-10,13,17-18,27H,5-6,11-12,14-15H2,1-4H3/t17-,18-/m0/s1
InChIKeyQYDGYDQWNNKRBT-ROUUACIJSA-N
MW384.52 g/mol
LogP2.66
Rot. Bonds6

About [(3S)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-[5-ethyl-1-(4-methylphenyl)pyrazol-4-yl]methanone

[(3S)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-[5-ethyl-1-(4-methylphenyl)pyrazol-4-yl]methanone (PubChem CID 98848089) has the molecular formula C22H32N4O2 and a molecular weight of 384.52 g/mol. Its IUPAC name is [(3S)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-[5-ethyl-1-(4-methylphenyl)pyrazol-4-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-[5-ethyl-1-(4-methylphenyl)pyrazol-4-yl]methanone
PubChem CID98848089
Molecular FormulaC22H32N4O2
Molecular Weight384.52 g/mol
Exact Mass384.25
IUPAC Name[(3S)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-[5-ethyl-1-(4-methylphenyl)pyrazol-4-yl]methanone
SMILESCCc1c(C(=O)N2CCN(C[C@H](C)O)[C@@H](CC)C2)cnn1-c1ccc(C)cc1
InChIInChI=1S/C22H32N4O2/c1-5-18-15-25(12-11-24(18)14-17(4)27)22(28)20-13-23-26(21(20)6-2)19-9-7-16(3)8-10-19/h7-10,13,17-18,27H,5-6,11-12,14-15H2,1-4H3/t17-,18-/m0/s1
InChIKeyQYDGYDQWNNKRBT-ROUUACIJSA-N
XLogP2.66
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3S)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-[5-ethyl-1-(4-methylphenyl)pyrazol-4-yl]methanone with MolForge

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Related Compounds

[3-ethyl-4-(2-hydroxypropyl)piperazin-1-yl]-[5-ethyl-1-(4-methylphenyl)pyrazol-4-yl]methanone
CID 75422855
(2,6-dimethyl-3-pyridinyl)-[(3S)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methanone
CID 98791674
[5-ethyl-1-(4-methylphenyl)pyrazol-4-yl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
CID 55918046
(3,5-dimethylpiperidin-1-yl)-[5-ethyl-1-(4-fluorophenyl)pyrazol-4-yl]methanone
CID 46589101
[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-[5-ethyl-1-(4-methylphenyl)pyrazol-4-yl]methanone
CID 37273958
2-[4-[5-ethyl-1-(4-methylphenyl)pyrazole-4-carbonyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide
CID 55576311
[5-ethyl-1-(4-methylphenyl)pyrazol-4-yl]-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 55575053
5-ethyl-N,1-bis(4-methylphenyl)pyrazole-4-carboxamide
CID 46584156
1-[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]piperidine-4-carboxylic acid
CID 119166052
[5-ethyl-1-(4-fluorophenyl)pyrazol-4-yl]-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 110886741
(3S)-1-[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid
CID 119173520
N'-benzoyl-5-ethyl-1-(4-methylphenyl)pyrazole-4-carbohydrazide
CID 46582435

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-[5-ethyl-1-(4-methylphenyl)pyrazol-4-yl]methanone?
The IUPAC name of [(3S)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-[5-ethyl-1-(4-methylphenyl)pyrazol-4-yl]methanone (CID 98848089) is [(3S)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-[5-ethyl-1-(4-methylphenyl)pyrazol-4-yl]methanone.
What is the SMILES notation for [(3S)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-[5-ethyl-1-(4-methylphenyl)pyrazol-4-yl]methanone?
The canonical SMILES for [(3S)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-[5-ethyl-1-(4-methylphenyl)pyrazol-4-yl]methanone is CCc1c(C(=O)N2CCN(C[C@H](C)O)[C@@H](CC)C2)cnn1-c1ccc(C)cc1.
What is the InChIKey of [(3S)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-[5-ethyl-1-(4-methylphenyl)pyrazol-4-yl]methanone?
The InChIKey is QYDGYDQWNNKRBT-ROUUACIJSA-N. The full InChI is InChI=1S/C22H32N4O2/c1-5-18-15-25(12-11-24(18)14-17(4)27)22(28)20-13-23-26(21(20)6-2)19-9-7-16(3)8-10-19/h7-10,13,17-18,27H,5-6,11-12,14-15H2,1-4H3/t17-,18-/m0/s1.
What are the key properties of [(3S)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-[5-ethyl-1-(4-methylphenyl)pyrazol-4-yl]methanone?
[(3S)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-[5-ethyl-1-(4-methylphenyl)pyrazol-4-yl]methanone has a molecular weight of 384.52 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-[5-ethyl-1-(4-methylphenyl)pyrazol-4-yl]methanone is sourced from PubChem (CID 98848089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).