5-(1-methylpyrrol-3-yl)-3-(piperazin-1-ylmethyl)-1,2-oxazole

C13H18N4O — CID 82295337

IUPAC5-(1-methylpyrrol-3-yl)-3-(piperazin-1-ylmethyl)-1,2-oxazole
SMILESCn1ccc(-c2cc(CN3CCNCC3)no2)c1
InChIInChI=1S/C13H18N4O/c1-16-5-2-11(9-16)13-8-12(15-18-13)10-17-6-3-14-4-7-17/h2,5,8-9,14H,3-4,6-7,10H2,1H3
InChIKeyPXBYUQXNJOHRML-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.09
Rot. Bonds3

About 5-(1-methylpyrrol-3-yl)-3-(piperazin-1-ylmethyl)-1,2-oxazole

5-(1-methylpyrrol-3-yl)-3-(piperazin-1-ylmethyl)-1,2-oxazole (PubChem CID 82295337) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is 5-(1-methylpyrrol-3-yl)-3-(piperazin-1-ylmethyl)-1,2-oxazole.

Molecular Properties

Compound Name5-(1-methylpyrrol-3-yl)-3-(piperazin-1-ylmethyl)-1,2-oxazole
PubChem CID82295337
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name5-(1-methylpyrrol-3-yl)-3-(piperazin-1-ylmethyl)-1,2-oxazole
SMILESCn1ccc(-c2cc(CN3CCNCC3)no2)c1
InChIInChI=1S/C13H18N4O/c1-16-5-2-11(9-16)13-8-12(15-18-13)10-17-6-3-14-4-7-17/h2,5,8-9,14H,3-4,6-7,10H2,1H3
InChIKeyPXBYUQXNJOHRML-UHFFFAOYSA-N
XLogP1.09
TPSA46.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(1-methylpyrrol-3-yl)-3-(piperazin-1-ylmethyl)-1,2-oxazole?
The IUPAC name of 5-(1-methylpyrrol-3-yl)-3-(piperazin-1-ylmethyl)-1,2-oxazole (CID 82295337) is 5-(1-methylpyrrol-3-yl)-3-(piperazin-1-ylmethyl)-1,2-oxazole.
What is the SMILES notation for 5-(1-methylpyrrol-3-yl)-3-(piperazin-1-ylmethyl)-1,2-oxazole?
The canonical SMILES for 5-(1-methylpyrrol-3-yl)-3-(piperazin-1-ylmethyl)-1,2-oxazole is Cn1ccc(-c2cc(CN3CCNCC3)no2)c1.
What is the InChIKey of 5-(1-methylpyrrol-3-yl)-3-(piperazin-1-ylmethyl)-1,2-oxazole?
The InChIKey is PXBYUQXNJOHRML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O/c1-16-5-2-11(9-16)13-8-12(15-18-13)10-17-6-3-14-4-7-17/h2,5,8-9,14H,3-4,6-7,10H2,1H3.
What are the key properties of 5-(1-methylpyrrol-3-yl)-3-(piperazin-1-ylmethyl)-1,2-oxazole?
5-(1-methylpyrrol-3-yl)-3-(piperazin-1-ylmethyl)-1,2-oxazole has a molecular weight of 246.31 g/mol, XLogP of 1.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methylpyrrol-3-yl)-3-(piperazin-1-ylmethyl)-1,2-oxazole is sourced from PubChem (CID 82295337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).