2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-6-nitro-1H-benzimidazole

C16H10FN5O2 — CID 136929754

IUPAC2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-6-nitro-1H-benzimidazole
SMILESO=[N+]([O-])c1ccc2nc(-c3cc(-c4ccc(F)cc4)n[nH]3)[nH]c2c1
InChIInChI=1S/C16H10FN5O2/c17-10-3-1-9(2-4-10)13-8-15(21-20-13)16-18-12-6-5-11(22(23)24)7-14(12)19-16/h1-8H,(H,18,19)(H,20,21)
InChIKeyWIFDXGDWOLMSJJ-UHFFFAOYSA-N
MW323.29 g/mol
LogP3.67
Rot. Bonds3

About 2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-6-nitro-1H-benzimidazole

2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-6-nitro-1H-benzimidazole (PubChem CID 136929754) has the molecular formula C16H10FN5O2 and a molecular weight of 323.29 g/mol. Its IUPAC name is 2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-6-nitro-1H-benzimidazole.

Molecular Properties

Compound Name2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-6-nitro-1H-benzimidazole
PubChem CID136929754
Molecular FormulaC16H10FN5O2
Molecular Weight323.29 g/mol
Exact Mass323.08
IUPAC Name2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-6-nitro-1H-benzimidazole
SMILESO=[N+]([O-])c1ccc2nc(-c3cc(-c4ccc(F)cc4)n[nH]3)[nH]c2c1
InChIInChI=1S/C16H10FN5O2/c17-10-3-1-9(2-4-10)13-8-15(21-20-13)16-18-12-6-5-11(22(23)24)7-14(12)19-16/h1-8H,(H,18,19)(H,20,21)
InChIKeyWIFDXGDWOLMSJJ-UHFFFAOYSA-N
XLogP3.67
TPSA100.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.29
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-[3-(2,4-dimethoxyphenyl)-1H-pyrazol-5-yl]-6-nitro-1H-benzimidazole
CID 136929767
2-[3-fluoro-5-(trifluoromethyl)phenyl]-6-nitro-1H-benzimidazole
CID 151890532
2-[2-(difluoromethyl)-5-fluorophenyl]-6-nitro-1H-benzimidazole
CID 162360652
[3-methoxy-4-[5-(6-nitro-1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]phenyl]methanol
CID 136960166
2-methyl-4-(6-nitro-1H-benzimidazol-2-yl)aniline
CID 91686918
2-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]-6-fluoro-1H-benzimidazole
CID 136929715
2-bromo-5-(6-nitro-1H-benzimidazol-2-yl)aniline
CID 91686922
5-bromo-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-6-(trifluoromethyl)-1H-benzimidazole
CID 136929791
2-(1-methylpyridin-1-ium-3-yl)-6-nitro-1H-benzimidazole
CID 11783871
2-(4-ethoxyphenyl)-6-nitro-1H-benzimidazole
CID 110539368
N-[4-(6-nitro-1H-benzimidazol-2-yl)phenyl]pyridin-4-amine
CID 157043965
2-[[4-(6-nitro-1H-benzimidazol-2-yl)anilino]methylidene]propanedinitrile
CID 168544116

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-6-nitro-1H-benzimidazole?
The IUPAC name of 2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-6-nitro-1H-benzimidazole (CID 136929754) is 2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-6-nitro-1H-benzimidazole.
What is the SMILES notation for 2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-6-nitro-1H-benzimidazole?
The canonical SMILES for 2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-6-nitro-1H-benzimidazole is O=[N+]([O-])c1ccc2nc(-c3cc(-c4ccc(F)cc4)n[nH]3)[nH]c2c1.
What is the InChIKey of 2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-6-nitro-1H-benzimidazole?
The InChIKey is WIFDXGDWOLMSJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10FN5O2/c17-10-3-1-9(2-4-10)13-8-15(21-20-13)16-18-12-6-5-11(22(23)24)7-14(12)19-16/h1-8H,(H,18,19)(H,20,21).
What are the key properties of 2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-6-nitro-1H-benzimidazole?
2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-6-nitro-1H-benzimidazole has a molecular weight of 323.29 g/mol, XLogP of 3.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-6-nitro-1H-benzimidazole is sourced from PubChem (CID 136929754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).