2-fluoro-4-[(4-iodopyrazol-1-yl)methyl]benzonitrile

C11H7FIN3 — CID 178201653

IUPAC2-fluoro-4-[(4-iodopyrazol-1-yl)methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cc(I)cn2)cc1F
InChIInChI=1S/C11H7FIN3/c12-11-3-8(1-2-9(11)4-14)6-16-7-10(13)5-15-16/h1-3,5,7H,6H2
InChIKeyPTAIFNXEIPHJES-UHFFFAOYSA-N
MW327.10 g/mol
LogP2.55
Rot. Bonds2

About 2-fluoro-4-[(4-iodopyrazol-1-yl)methyl]benzonitrile

2-fluoro-4-[(4-iodopyrazol-1-yl)methyl]benzonitrile (PubChem CID 178201653) has the molecular formula C11H7FIN3 and a molecular weight of 327.10 g/mol. Its IUPAC name is 2-fluoro-4-[(4-iodopyrazol-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[(4-iodopyrazol-1-yl)methyl]benzonitrile
PubChem CID178201653
Molecular FormulaC11H7FIN3
Molecular Weight327.10 g/mol
Exact Mass326.97
IUPAC Name2-fluoro-4-[(4-iodopyrazol-1-yl)methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cc(I)cn2)cc1F
InChIInChI=1S/C11H7FIN3/c12-11-3-8(1-2-9(11)4-14)6-16-7-10(13)5-15-16/h1-3,5,7H,6H2
InChIKeyPTAIFNXEIPHJES-UHFFFAOYSA-N
XLogP2.55
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.10
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(4-iodopyrazol-1-yl)methyl]benzonitrile?
The IUPAC name of 2-fluoro-4-[(4-iodopyrazol-1-yl)methyl]benzonitrile (CID 178201653) is 2-fluoro-4-[(4-iodopyrazol-1-yl)methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[(4-iodopyrazol-1-yl)methyl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[(4-iodopyrazol-1-yl)methyl]benzonitrile is N#Cc1ccc(Cn2cc(I)cn2)cc1F.
What is the InChIKey of 2-fluoro-4-[(4-iodopyrazol-1-yl)methyl]benzonitrile?
The InChIKey is PTAIFNXEIPHJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7FIN3/c12-11-3-8(1-2-9(11)4-14)6-16-7-10(13)5-15-16/h1-3,5,7H,6H2.
What are the key properties of 2-fluoro-4-[(4-iodopyrazol-1-yl)methyl]benzonitrile?
2-fluoro-4-[(4-iodopyrazol-1-yl)methyl]benzonitrile has a molecular weight of 327.10 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(4-iodopyrazol-1-yl)methyl]benzonitrile is sourced from PubChem (CID 178201653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).