6-nitro-1-(oxan-2-yl)-4-pyrazol-1-ylbenzimidazole

C15H15N5O3 — CID 162773269

IUPAC6-nitro-1-(oxan-2-yl)-4-pyrazol-1-ylbenzimidazole
SMILESO=[N+]([O-])c1cc(-n2cccn2)c2ncn(C3CCCCO3)c2c1
InChIInChI=1S/C15H15N5O3/c21-20(22)11-8-12-15(13(9-11)19-6-3-5-17-19)16-10-18(12)14-4-1-2-7-23-14/h3,5-6,8-10,14H,1-2,4,7H2
InChIKeyOWRHQVOUKPBHQQ-UHFFFAOYSA-N
MW313.32 g/mol
LogP2.83
Rot. Bonds3

About 6-nitro-1-(oxan-2-yl)-4-pyrazol-1-ylbenzimidazole

6-nitro-1-(oxan-2-yl)-4-pyrazol-1-ylbenzimidazole (PubChem CID 162773269) has the molecular formula C15H15N5O3 and a molecular weight of 313.32 g/mol. Its IUPAC name is 6-nitro-1-(oxan-2-yl)-4-pyrazol-1-ylbenzimidazole.

Molecular Properties

Compound Name6-nitro-1-(oxan-2-yl)-4-pyrazol-1-ylbenzimidazole
PubChem CID162773269
Molecular FormulaC15H15N5O3
Molecular Weight313.32 g/mol
Exact Mass313.12
IUPAC Name6-nitro-1-(oxan-2-yl)-4-pyrazol-1-ylbenzimidazole
SMILESO=[N+]([O-])c1cc(-n2cccn2)c2ncn(C3CCCCO3)c2c1
InChIInChI=1S/C15H15N5O3/c21-20(22)11-8-12-15(13(9-11)19-6-3-5-17-19)16-10-18(12)14-4-1-2-7-23-14/h3,5-6,8-10,14H,1-2,4,7H2
InChIKeyOWRHQVOUKPBHQQ-UHFFFAOYSA-N
XLogP2.83
TPSA88.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 6-nitro-1-(oxan-2-yl)-4-pyrazol-1-ylbenzimidazole?
The IUPAC name of 6-nitro-1-(oxan-2-yl)-4-pyrazol-1-ylbenzimidazole (CID 162773269) is 6-nitro-1-(oxan-2-yl)-4-pyrazol-1-ylbenzimidazole.
What is the SMILES notation for 6-nitro-1-(oxan-2-yl)-4-pyrazol-1-ylbenzimidazole?
The canonical SMILES for 6-nitro-1-(oxan-2-yl)-4-pyrazol-1-ylbenzimidazole is O=[N+]([O-])c1cc(-n2cccn2)c2ncn(C3CCCCO3)c2c1.
What is the InChIKey of 6-nitro-1-(oxan-2-yl)-4-pyrazol-1-ylbenzimidazole?
The InChIKey is OWRHQVOUKPBHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O3/c21-20(22)11-8-12-15(13(9-11)19-6-3-5-17-19)16-10-18(12)14-4-1-2-7-23-14/h3,5-6,8-10,14H,1-2,4,7H2.
What are the key properties of 6-nitro-1-(oxan-2-yl)-4-pyrazol-1-ylbenzimidazole?
6-nitro-1-(oxan-2-yl)-4-pyrazol-1-ylbenzimidazole has a molecular weight of 313.32 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-1-(oxan-2-yl)-4-pyrazol-1-ylbenzimidazole is sourced from PubChem (CID 162773269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).