1-ethyl-4-fluoro-2-[(5-nitropyrazol-1-yl)methyl]benzimidazole

C13H12FN5O2 — CID 75384616

IUPAC1-ethyl-4-fluoro-2-[(5-nitropyrazol-1-yl)methyl]benzimidazole
SMILESCCn1c(Cn2nccc2[N+](=O)[O-])nc2c(F)cccc21
InChIInChI=1S/C13H12FN5O2/c1-2-17-10-5-3-4-9(14)13(10)16-11(17)8-18-12(19(20)21)6-7-15-18/h3-7H,2,8H2,1H3
InChIKeyATJFJVUKFRUUIM-UHFFFAOYSA-N
MW289.27 g/mol
LogP2.35
Rot. Bonds4

About 1-ethyl-4-fluoro-2-[(5-nitropyrazol-1-yl)methyl]benzimidazole

1-ethyl-4-fluoro-2-[(5-nitropyrazol-1-yl)methyl]benzimidazole (PubChem CID 75384616) has the molecular formula C13H12FN5O2 and a molecular weight of 289.27 g/mol. Its IUPAC name is 1-ethyl-4-fluoro-2-[(5-nitropyrazol-1-yl)methyl]benzimidazole.

Molecular Properties

Compound Name1-ethyl-4-fluoro-2-[(5-nitropyrazol-1-yl)methyl]benzimidazole
PubChem CID75384616
Molecular FormulaC13H12FN5O2
Molecular Weight289.27 g/mol
Exact Mass289.10
IUPAC Name1-ethyl-4-fluoro-2-[(5-nitropyrazol-1-yl)methyl]benzimidazole
SMILESCCn1c(Cn2nccc2[N+](=O)[O-])nc2c(F)cccc21
InChIInChI=1S/C13H12FN5O2/c1-2-17-10-5-3-4-9(14)13(10)16-11(17)8-18-12(19(20)21)6-7-15-18/h3-7H,2,8H2,1H3
InChIKeyATJFJVUKFRUUIM-UHFFFAOYSA-N
XLogP2.35
TPSA78.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.27
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1-ethyl-4-fluoro-2-[(5-nitropyrazol-1-yl)methyl]benzimidazole?
The IUPAC name of 1-ethyl-4-fluoro-2-[(5-nitropyrazol-1-yl)methyl]benzimidazole (CID 75384616) is 1-ethyl-4-fluoro-2-[(5-nitropyrazol-1-yl)methyl]benzimidazole.
What is the SMILES notation for 1-ethyl-4-fluoro-2-[(5-nitropyrazol-1-yl)methyl]benzimidazole?
The canonical SMILES for 1-ethyl-4-fluoro-2-[(5-nitropyrazol-1-yl)methyl]benzimidazole is CCn1c(Cn2nccc2[N+](=O)[O-])nc2c(F)cccc21.
What is the InChIKey of 1-ethyl-4-fluoro-2-[(5-nitropyrazol-1-yl)methyl]benzimidazole?
The InChIKey is ATJFJVUKFRUUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN5O2/c1-2-17-10-5-3-4-9(14)13(10)16-11(17)8-18-12(19(20)21)6-7-15-18/h3-7H,2,8H2,1H3.
What are the key properties of 1-ethyl-4-fluoro-2-[(5-nitropyrazol-1-yl)methyl]benzimidazole?
1-ethyl-4-fluoro-2-[(5-nitropyrazol-1-yl)methyl]benzimidazole has a molecular weight of 289.27 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-fluoro-2-[(5-nitropyrazol-1-yl)methyl]benzimidazole is sourced from PubChem (CID 75384616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).