[4-[(2R)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-[(1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone

C17H28N4O3 — CID 95613800

IUPAC[4-[(2R)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-[(1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone
SMILESCCOC[C@H](O)CN1CCN(C(=O)[C@H]2C[C@@H]2c2cnn(C)c2)CC1
InChIInChI=1S/C17H28N4O3/c1-3-24-12-14(22)11-20-4-6-21(7-5-20)17(23)16-8-15(16)13-9-18-19(2)10-13/h9-10,14-16,22H,3-8,11-12H2,1-2H3/t14-,15-,16+/m1/s1
InChIKeyUNRWBBQGECWYFY-OAGGEKHMSA-N
MW336.44 g/mol
LogP0.07
Rot. Bonds7

About [4-[(2R)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-[(1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone

[4-[(2R)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-[(1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone (PubChem CID 95613800) has the molecular formula C17H28N4O3 and a molecular weight of 336.44 g/mol. Its IUPAC name is [4-[(2R)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-[(1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone.

Molecular Properties

Compound Name[4-[(2R)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-[(1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone
PubChem CID95613800
Molecular FormulaC17H28N4O3
Molecular Weight336.44 g/mol
Exact Mass336.22
IUPAC Name[4-[(2R)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-[(1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone
SMILESCCOC[C@H](O)CN1CCN(C(=O)[C@H]2C[C@@H]2c2cnn(C)c2)CC1
InChIInChI=1S/C17H28N4O3/c1-3-24-12-14(22)11-20-4-6-21(7-5-20)17(23)16-8-15(16)13-9-18-19(2)10-13/h9-10,14-16,22H,3-8,11-12H2,1-2H3/t14-,15-,16+/m1/s1
InChIKeyUNRWBBQGECWYFY-OAGGEKHMSA-N
XLogP0.07
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[(2R)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-[(1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone?
The IUPAC name of [4-[(2R)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-[(1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone (CID 95613800) is [4-[(2R)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-[(1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone.
What is the SMILES notation for [4-[(2R)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-[(1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone?
The canonical SMILES for [4-[(2R)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-[(1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone is CCOC[C@H](O)CN1CCN(C(=O)[C@H]2C[C@@H]2c2cnn(C)c2)CC1.
What is the InChIKey of [4-[(2R)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-[(1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone?
The InChIKey is UNRWBBQGECWYFY-OAGGEKHMSA-N. The full InChI is InChI=1S/C17H28N4O3/c1-3-24-12-14(22)11-20-4-6-21(7-5-20)17(23)16-8-15(16)13-9-18-19(2)10-13/h9-10,14-16,22H,3-8,11-12H2,1-2H3/t14-,15-,16+/m1/s1.
What are the key properties of [4-[(2R)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-[(1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone?
[4-[(2R)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-[(1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone has a molecular weight of 336.44 g/mol, XLogP of 0.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2R)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-[(1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone is sourced from PubChem (CID 95613800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).