4-fluoro-3-[(5-nitropyrazol-1-yl)methyl]benzonitrile

C11H7FN4O2 — CID 47330388

IUPAC4-fluoro-3-[(5-nitropyrazol-1-yl)methyl]benzonitrile
SMILESN#Cc1ccc(F)c(Cn2nccc2[N+](=O)[O-])c1
InChIInChI=1S/C11H7FN4O2/c12-10-2-1-8(6-13)5-9(10)7-15-11(16(17)18)3-4-14-15/h1-5H,7H2
InChIKeyLNACETAYXFBHKA-UHFFFAOYSA-N
MW246.20 g/mol
LogP1.85
Rot. Bonds3

About 4-fluoro-3-[(5-nitropyrazol-1-yl)methyl]benzonitrile

4-fluoro-3-[(5-nitropyrazol-1-yl)methyl]benzonitrile (PubChem CID 47330388) has the molecular formula C11H7FN4O2 and a molecular weight of 246.20 g/mol. Its IUPAC name is 4-fluoro-3-[(5-nitropyrazol-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-3-[(5-nitropyrazol-1-yl)methyl]benzonitrile
PubChem CID47330388
Molecular FormulaC11H7FN4O2
Molecular Weight246.20 g/mol
Exact Mass246.06
IUPAC Name4-fluoro-3-[(5-nitropyrazol-1-yl)methyl]benzonitrile
SMILESN#Cc1ccc(F)c(Cn2nccc2[N+](=O)[O-])c1
InChIInChI=1S/C11H7FN4O2/c12-10-2-1-8(6-13)5-9(10)7-15-11(16(17)18)3-4-14-15/h1-5H,7H2
InChIKeyLNACETAYXFBHKA-UHFFFAOYSA-N
XLogP1.85
TPSA84.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.20
LogP ≤ 51.85
H-Bond Donors ≤ 50
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 4-fluoro-3-[(5-nitropyrazol-1-yl)methyl]benzonitrile?
The IUPAC name of 4-fluoro-3-[(5-nitropyrazol-1-yl)methyl]benzonitrile (CID 47330388) is 4-fluoro-3-[(5-nitropyrazol-1-yl)methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-3-[(5-nitropyrazol-1-yl)methyl]benzonitrile?
The canonical SMILES for 4-fluoro-3-[(5-nitropyrazol-1-yl)methyl]benzonitrile is N#Cc1ccc(F)c(Cn2nccc2[N+](=O)[O-])c1.
What is the InChIKey of 4-fluoro-3-[(5-nitropyrazol-1-yl)methyl]benzonitrile?
The InChIKey is LNACETAYXFBHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7FN4O2/c12-10-2-1-8(6-13)5-9(10)7-15-11(16(17)18)3-4-14-15/h1-5H,7H2.
What are the key properties of 4-fluoro-3-[(5-nitropyrazol-1-yl)methyl]benzonitrile?
4-fluoro-3-[(5-nitropyrazol-1-yl)methyl]benzonitrile has a molecular weight of 246.20 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(5-nitropyrazol-1-yl)methyl]benzonitrile is sourced from PubChem (CID 47330388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).