2-(4-nitro-1H-pyrazol-5-yl)-6-(trifluoromethoxy)-1H-benzimidazole

C11H6F3N5O3 — CID 135804578

IUPAC2-(4-nitro-1H-pyrazol-5-yl)-6-(trifluoromethoxy)-1H-benzimidazole
SMILESO=[N+]([O-])c1cn[nH]c1-c1nc2ccc(OC(F)(F)F)cc2[nH]1
InChIInChI=1S/C11H6F3N5O3/c12-11(13,14)22-5-1-2-6-7(3-5)17-10(16-6)9-8(19(20)21)4-15-18-9/h1-4H,(H,15,18)(H,16,17)
InChIKeyMDKRZAKPYVXLPP-UHFFFAOYSA-N
MW313.20 g/mol
LogP2.76
Rot. Bonds3

About 2-(4-nitro-1H-pyrazol-5-yl)-6-(trifluoromethoxy)-1H-benzimidazole

2-(4-nitro-1H-pyrazol-5-yl)-6-(trifluoromethoxy)-1H-benzimidazole (PubChem CID 135804578) has the molecular formula C11H6F3N5O3 and a molecular weight of 313.20 g/mol. Its IUPAC name is 2-(4-nitro-1H-pyrazol-5-yl)-6-(trifluoromethoxy)-1H-benzimidazole.

Molecular Properties

Compound Name2-(4-nitro-1H-pyrazol-5-yl)-6-(trifluoromethoxy)-1H-benzimidazole
PubChem CID135804578
Molecular FormulaC11H6F3N5O3
Molecular Weight313.20 g/mol
Exact Mass313.04
IUPAC Name2-(4-nitro-1H-pyrazol-5-yl)-6-(trifluoromethoxy)-1H-benzimidazole
SMILESO=[N+]([O-])c1cn[nH]c1-c1nc2ccc(OC(F)(F)F)cc2[nH]1
InChIInChI=1S/C11H6F3N5O3/c12-11(13,14)22-5-1-2-6-7(3-5)17-10(16-6)9-8(19(20)21)4-15-18-9/h1-4H,(H,15,18)(H,16,17)
InChIKeyMDKRZAKPYVXLPP-UHFFFAOYSA-N
XLogP2.76
TPSA109.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.20
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-(4-nitro-1H-pyrazol-5-yl)-6-(trifluoromethoxy)-1H-benzimidazole?
The IUPAC name of 2-(4-nitro-1H-pyrazol-5-yl)-6-(trifluoromethoxy)-1H-benzimidazole (CID 135804578) is 2-(4-nitro-1H-pyrazol-5-yl)-6-(trifluoromethoxy)-1H-benzimidazole.
What is the SMILES notation for 2-(4-nitro-1H-pyrazol-5-yl)-6-(trifluoromethoxy)-1H-benzimidazole?
The canonical SMILES for 2-(4-nitro-1H-pyrazol-5-yl)-6-(trifluoromethoxy)-1H-benzimidazole is O=[N+]([O-])c1cn[nH]c1-c1nc2ccc(OC(F)(F)F)cc2[nH]1.
What is the InChIKey of 2-(4-nitro-1H-pyrazol-5-yl)-6-(trifluoromethoxy)-1H-benzimidazole?
The InChIKey is MDKRZAKPYVXLPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F3N5O3/c12-11(13,14)22-5-1-2-6-7(3-5)17-10(16-6)9-8(19(20)21)4-15-18-9/h1-4H,(H,15,18)(H,16,17).
What are the key properties of 2-(4-nitro-1H-pyrazol-5-yl)-6-(trifluoromethoxy)-1H-benzimidazole?
2-(4-nitro-1H-pyrazol-5-yl)-6-(trifluoromethoxy)-1H-benzimidazole has a molecular weight of 313.20 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitro-1H-pyrazol-5-yl)-6-(trifluoromethoxy)-1H-benzimidazole is sourced from PubChem (CID 135804578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).