1-[4-[(3S,4S)-1-[(2S)-2-hydroxy-3-pyrazol-1-ylpropyl]-4-methylpyrrolidin-3-yl]piperazin-1-yl]ethanone

C17H29N5O2 — CID 98772789

IUPAC1-[4-[(3S,4S)-1-[(2S)-2-hydroxy-3-pyrazol-1-ylpropyl]-4-methylpyrrolidin-3-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN([C@@H]2CN(C[C@H](O)Cn3cccn3)C[C@@H]2C)CC1
InChIInChI=1S/C17H29N5O2/c1-14-10-19(11-16(24)12-22-5-3-4-18-22)13-17(14)21-8-6-20(7-9-21)15(2)23/h3-5,14,16-17,24H,6-13H2,1-2H3/t14-,16-,17+/m0/s1
InChIKeyQSWUARZHOMUMKG-BHYGNILZSA-N
MW335.45 g/mol
LogP-0.27
Rot. Bonds5

About 1-[4-[(3S,4S)-1-[(2S)-2-hydroxy-3-pyrazol-1-ylpropyl]-4-methylpyrrolidin-3-yl]piperazin-1-yl]ethanone

1-[4-[(3S,4S)-1-[(2S)-2-hydroxy-3-pyrazol-1-ylpropyl]-4-methylpyrrolidin-3-yl]piperazin-1-yl]ethanone (PubChem CID 98772789) has the molecular formula C17H29N5O2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 1-[4-[(3S,4S)-1-[(2S)-2-hydroxy-3-pyrazol-1-ylpropyl]-4-methylpyrrolidin-3-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(3S,4S)-1-[(2S)-2-hydroxy-3-pyrazol-1-ylpropyl]-4-methylpyrrolidin-3-yl]piperazin-1-yl]ethanone
PubChem CID98772789
Molecular FormulaC17H29N5O2
Molecular Weight335.45 g/mol
Exact Mass335.23
IUPAC Name1-[4-[(3S,4S)-1-[(2S)-2-hydroxy-3-pyrazol-1-ylpropyl]-4-methylpyrrolidin-3-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN([C@@H]2CN(C[C@H](O)Cn3cccn3)C[C@@H]2C)CC1
InChIInChI=1S/C17H29N5O2/c1-14-10-19(11-16(24)12-22-5-3-4-18-22)13-17(14)21-8-6-20(7-9-21)15(2)23/h3-5,14,16-17,24H,6-13H2,1-2H3/t14-,16-,17+/m0/s1
InChIKeyQSWUARZHOMUMKG-BHYGNILZSA-N
XLogP-0.27
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 5-0.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3S,4S)-1-[(2S)-2-hydroxy-3-pyrazol-1-ylpropyl]-4-methylpyrrolidin-3-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[(3S,4S)-1-[(2S)-2-hydroxy-3-pyrazol-1-ylpropyl]-4-methylpyrrolidin-3-yl]piperazin-1-yl]ethanone (CID 98772789) is 1-[4-[(3S,4S)-1-[(2S)-2-hydroxy-3-pyrazol-1-ylpropyl]-4-methylpyrrolidin-3-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(3S,4S)-1-[(2S)-2-hydroxy-3-pyrazol-1-ylpropyl]-4-methylpyrrolidin-3-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(3S,4S)-1-[(2S)-2-hydroxy-3-pyrazol-1-ylpropyl]-4-methylpyrrolidin-3-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN([C@@H]2CN(C[C@H](O)Cn3cccn3)C[C@@H]2C)CC1.
What is the InChIKey of 1-[4-[(3S,4S)-1-[(2S)-2-hydroxy-3-pyrazol-1-ylpropyl]-4-methylpyrrolidin-3-yl]piperazin-1-yl]ethanone?
The InChIKey is QSWUARZHOMUMKG-BHYGNILZSA-N. The full InChI is InChI=1S/C17H29N5O2/c1-14-10-19(11-16(24)12-22-5-3-4-18-22)13-17(14)21-8-6-20(7-9-21)15(2)23/h3-5,14,16-17,24H,6-13H2,1-2H3/t14-,16-,17+/m0/s1.
What are the key properties of 1-[4-[(3S,4S)-1-[(2S)-2-hydroxy-3-pyrazol-1-ylpropyl]-4-methylpyrrolidin-3-yl]piperazin-1-yl]ethanone?
1-[4-[(3S,4S)-1-[(2S)-2-hydroxy-3-pyrazol-1-ylpropyl]-4-methylpyrrolidin-3-yl]piperazin-1-yl]ethanone has a molecular weight of 335.45 g/mol, XLogP of -0.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3S,4S)-1-[(2S)-2-hydroxy-3-pyrazol-1-ylpropyl]-4-methylpyrrolidin-3-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 98772789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).