4-(3-iodopyrazol-1-yl)-2-(trifluoromethyl)benzonitrile

C11H5F3IN3 — CID 90241739

IUPAC4-(3-iodopyrazol-1-yl)-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(-n2ccc(I)n2)cc1C(F)(F)F
InChIInChI=1S/C11H5F3IN3/c12-11(13,14)9-5-8(2-1-7(9)6-16)18-4-3-10(15)17-18/h1-5H
InChIKeyUOVNZZUPVJHWCL-UHFFFAOYSA-N
MW363.08 g/mol
LogP3.37
Rot. Bonds1

About 4-(3-iodopyrazol-1-yl)-2-(trifluoromethyl)benzonitrile

4-(3-iodopyrazol-1-yl)-2-(trifluoromethyl)benzonitrile (PubChem CID 90241739) has the molecular formula C11H5F3IN3 and a molecular weight of 363.08 g/mol. Its IUPAC name is 4-(3-iodopyrazol-1-yl)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(3-iodopyrazol-1-yl)-2-(trifluoromethyl)benzonitrile
PubChem CID90241739
Molecular FormulaC11H5F3IN3
Molecular Weight363.08 g/mol
Exact Mass362.95
IUPAC Name4-(3-iodopyrazol-1-yl)-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(-n2ccc(I)n2)cc1C(F)(F)F
InChIInChI=1S/C11H5F3IN3/c12-11(13,14)9-5-8(2-1-7(9)6-16)18-4-3-10(15)17-18/h1-5H
InChIKeyUOVNZZUPVJHWCL-UHFFFAOYSA-N
XLogP3.37
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.08
LogP ≤ 53.37
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 4-(3-iodopyrazol-1-yl)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(3-iodopyrazol-1-yl)-2-(trifluoromethyl)benzonitrile (CID 90241739) is 4-(3-iodopyrazol-1-yl)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(3-iodopyrazol-1-yl)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(3-iodopyrazol-1-yl)-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(-n2ccc(I)n2)cc1C(F)(F)F.
What is the InChIKey of 4-(3-iodopyrazol-1-yl)-2-(trifluoromethyl)benzonitrile?
The InChIKey is UOVNZZUPVJHWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F3IN3/c12-11(13,14)9-5-8(2-1-7(9)6-16)18-4-3-10(15)17-18/h1-5H.
What are the key properties of 4-(3-iodopyrazol-1-yl)-2-(trifluoromethyl)benzonitrile?
4-(3-iodopyrazol-1-yl)-2-(trifluoromethyl)benzonitrile has a molecular weight of 363.08 g/mol, XLogP of 3.37, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-iodopyrazol-1-yl)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 90241739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).