3-[[4-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methyl]piperazin-1-yl]methyl]-1,2-oxazole

C17H25N5O2 — CID 120916492

IUPAC3-[[4-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methyl]piperazin-1-yl]methyl]-1,2-oxazole
SMILESCn1nccc1[C@@H]1OCC[C@H]1CN1CCN(Cc2ccon2)CC1
InChIInChI=1S/C17H25N5O2/c1-20-16(2-5-18-20)17-14(3-10-23-17)12-21-6-8-22(9-7-21)13-15-4-11-24-19-15/h2,4-5,11,14,17H,3,6-10,12-13H2,1H3/t14-,17+/m0/s1
InChIKeyXAJAQPKIGLOSAQ-WMLDXEAASA-N
MW331.42 g/mol
LogP1.30
Rot. Bonds5

About 3-[[4-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methyl]piperazin-1-yl]methyl]-1,2-oxazole

3-[[4-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methyl]piperazin-1-yl]methyl]-1,2-oxazole (PubChem CID 120916492) has the molecular formula C17H25N5O2 and a molecular weight of 331.42 g/mol. Its IUPAC name is 3-[[4-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methyl]piperazin-1-yl]methyl]-1,2-oxazole.

Molecular Properties

Compound Name3-[[4-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methyl]piperazin-1-yl]methyl]-1,2-oxazole
PubChem CID120916492
Molecular FormulaC17H25N5O2
Molecular Weight331.42 g/mol
Exact Mass331.20
IUPAC Name3-[[4-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methyl]piperazin-1-yl]methyl]-1,2-oxazole
SMILESCn1nccc1[C@@H]1OCC[C@H]1CN1CCN(Cc2ccon2)CC1
InChIInChI=1S/C17H25N5O2/c1-20-16(2-5-18-20)17-14(3-10-23-17)12-21-6-8-22(9-7-21)13-15-4-11-24-19-15/h2,4-5,11,14,17H,3,6-10,12-13H2,1H3/t14-,17+/m0/s1
InChIKeyXAJAQPKIGLOSAQ-WMLDXEAASA-N
XLogP1.30
TPSA59.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methyl]piperazin-1-yl]methyl]-1,2-oxazole?
The IUPAC name of 3-[[4-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methyl]piperazin-1-yl]methyl]-1,2-oxazole (CID 120916492) is 3-[[4-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methyl]piperazin-1-yl]methyl]-1,2-oxazole.
What is the SMILES notation for 3-[[4-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methyl]piperazin-1-yl]methyl]-1,2-oxazole?
The canonical SMILES for 3-[[4-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methyl]piperazin-1-yl]methyl]-1,2-oxazole is Cn1nccc1[C@@H]1OCC[C@H]1CN1CCN(Cc2ccon2)CC1.
What is the InChIKey of 3-[[4-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methyl]piperazin-1-yl]methyl]-1,2-oxazole?
The InChIKey is XAJAQPKIGLOSAQ-WMLDXEAASA-N. The full InChI is InChI=1S/C17H25N5O2/c1-20-16(2-5-18-20)17-14(3-10-23-17)12-21-6-8-22(9-7-21)13-15-4-11-24-19-15/h2,4-5,11,14,17H,3,6-10,12-13H2,1H3/t14-,17+/m0/s1.
What are the key properties of 3-[[4-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methyl]piperazin-1-yl]methyl]-1,2-oxazole?
3-[[4-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methyl]piperazin-1-yl]methyl]-1,2-oxazole has a molecular weight of 331.42 g/mol, XLogP of 1.30, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methyl]piperazin-1-yl]methyl]-1,2-oxazole is sourced from PubChem (CID 120916492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).