[3-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]-4-nitrophenyl]methanol

C15H19N5O4 — CID 84597821

IUPAC[3-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]-4-nitrophenyl]methanol
SMILESCc1noc(CN2CCN(c3cc(CO)ccc3[N+](=O)[O-])CC2)n1
InChIInChI=1S/C15H19N5O4/c1-11-16-15(24-17-11)9-18-4-6-19(7-5-18)14-8-12(10-21)2-3-13(14)20(22)23/h2-3,8,21H,4-7,9-10H2,1H3
InChIKeyDHYWQDIVUREOBY-UHFFFAOYSA-N
MW333.35 g/mol
LogP1.10
Rot. Bonds5

About [3-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]-4-nitrophenyl]methanol

[3-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]-4-nitrophenyl]methanol (PubChem CID 84597821) has the molecular formula C15H19N5O4 and a molecular weight of 333.35 g/mol. Its IUPAC name is [3-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]-4-nitrophenyl]methanol.

Molecular Properties

Compound Name[3-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]-4-nitrophenyl]methanol
PubChem CID84597821
Molecular FormulaC15H19N5O4
Molecular Weight333.35 g/mol
Exact Mass333.14
IUPAC Name[3-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]-4-nitrophenyl]methanol
SMILESCc1noc(CN2CCN(c3cc(CO)ccc3[N+](=O)[O-])CC2)n1
InChIInChI=1S/C15H19N5O4/c1-11-16-15(24-17-11)9-18-4-6-19(7-5-18)14-8-12(10-21)2-3-13(14)20(22)23/h2-3,8,21H,4-7,9-10H2,1H3
InChIKeyDHYWQDIVUREOBY-UHFFFAOYSA-N
XLogP1.10
TPSA108.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[[4-(3-ethoxy-2-nitrophenyl)piperazin-1-yl]methyl]-3-methyl-1,2,4-oxadiazole
CID 75522907
2-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]phenol
CID 32825591
5-[[4-(2-nitrophenyl)piperazin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 33439623
[3-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-4-nitrophenyl]methanol
CID 133438806
[4-[5-(hydroxymethyl)-2-nitrophenyl]piperazin-1-yl]-(2-methylcyclopropyl)methanone
CID 75517498
[3-(4-ethenylpiperidin-1-yl)-4-nitrophenyl]methanol
CID 133437724
[3-[4-(N-methylanilino)piperidin-1-yl]-4-nitrophenyl]methanol
CID 133437687
[3-[2-(methoxymethyl)morpholin-4-yl]-4-nitrophenyl]methanol
CID 133437883
1-[4-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-nitrophenyl]ethanone
CID 55501508
[4-nitro-3-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)phenyl]methanol
CID 133437975
[3-[4-(4-ethylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-4-nitrophenyl]methanol
CID 133438790
3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 78862624

Frequently Asked Questions

What is the IUPAC name of [3-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]-4-nitrophenyl]methanol?
The IUPAC name of [3-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]-4-nitrophenyl]methanol (CID 84597821) is [3-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]-4-nitrophenyl]methanol.
What is the SMILES notation for [3-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]-4-nitrophenyl]methanol?
The canonical SMILES for [3-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]-4-nitrophenyl]methanol is Cc1noc(CN2CCN(c3cc(CO)ccc3[N+](=O)[O-])CC2)n1.
What is the InChIKey of [3-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]-4-nitrophenyl]methanol?
The InChIKey is DHYWQDIVUREOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O4/c1-11-16-15(24-17-11)9-18-4-6-19(7-5-18)14-8-12(10-21)2-3-13(14)20(22)23/h2-3,8,21H,4-7,9-10H2,1H3.
What are the key properties of [3-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]-4-nitrophenyl]methanol?
[3-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]-4-nitrophenyl]methanol has a molecular weight of 333.35 g/mol, XLogP of 1.10, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]-4-nitrophenyl]methanol is sourced from PubChem (CID 84597821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).