4-(2-iodophenyl)-3-[4-(trifluoromethyl)pyrazol-1-yl]benzonitrile

C17H9F3IN3 — CID 142659216

IUPAC4-(2-iodophenyl)-3-[4-(trifluoromethyl)pyrazol-1-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccccc2I)c(-n2cc(C(F)(F)F)cn2)c1
InChIInChI=1S/C17H9F3IN3/c18-17(19,20)12-9-23-24(10-12)16-7-11(8-22)5-6-14(16)13-3-1-2-4-15(13)21/h1-7,9-10H
InChIKeyXWTVLHCALKGHQT-UHFFFAOYSA-N
MW439.18 g/mol
LogP5.03
Rot. Bonds2

About 4-(2-iodophenyl)-3-[4-(trifluoromethyl)pyrazol-1-yl]benzonitrile

4-(2-iodophenyl)-3-[4-(trifluoromethyl)pyrazol-1-yl]benzonitrile (PubChem CID 142659216) has the molecular formula C17H9F3IN3 and a molecular weight of 439.18 g/mol. Its IUPAC name is 4-(2-iodophenyl)-3-[4-(trifluoromethyl)pyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-(2-iodophenyl)-3-[4-(trifluoromethyl)pyrazol-1-yl]benzonitrile
PubChem CID142659216
Molecular FormulaC17H9F3IN3
Molecular Weight439.18 g/mol
Exact Mass438.98
IUPAC Name4-(2-iodophenyl)-3-[4-(trifluoromethyl)pyrazol-1-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccccc2I)c(-n2cc(C(F)(F)F)cn2)c1
InChIInChI=1S/C17H9F3IN3/c18-17(19,20)12-9-23-24(10-12)16-7-11(8-22)5-6-14(16)13-3-1-2-4-15(13)21/h1-7,9-10H
InChIKeyXWTVLHCALKGHQT-UHFFFAOYSA-N
XLogP5.03
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.18
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-3-(trifluoromethyl)-5-[4-(trifluoromethyl)pyrazol-1-yl]benzonitrile
CID 167329126
2-fluoro-6-[4-(trifluoromethyl)pyrazol-1-yl]benzonitrile
CID 79513311
3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile
CID 155014643
4-carbazol-9-yl-3-[2-carbazol-9-yl-4-(trifluoromethyl)phenyl]benzonitrile
CID 139526319
3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-(2,6-diphenylpyrimidin-4-yl)benzonitrile
CID 162612587
3-[3,6-bis(2-cyanophenyl)carbazol-9-yl]-4-[2-[3,6-bis(2-cyanophenyl)carbazol-9-yl]-4-[3,5-bis(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 149474469
3-[3,6-bis(2-methylphenyl)carbazol-9-yl]-4-[2-[3,6-bis(2-methylphenyl)carbazol-9-yl]-4-[3,5-bis(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 138499309
3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-[4-[2-[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-cyanophenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 163896682
4-[4-[2-cyano-4-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)carbazol-9-yl]phenyl]-3-[3-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 147357350
4-(2-phenylphenyl)-3-(trifluoromethyl)benzonitrile
CID 138675545
3-methyl-4-(4-methylpyrazol-1-yl)benzonitrile
CID 60929175
4-[4-[3,5-bis(trifluoromethyl)phenyl]-2-[3-(2-methylphenyl)carbazol-9-yl]phenyl]-3-[3-(2-methylphenyl)carbazol-9-yl]benzonitrile
CID 138499308

Frequently Asked Questions

What is the IUPAC name of 4-(2-iodophenyl)-3-[4-(trifluoromethyl)pyrazol-1-yl]benzonitrile?
The IUPAC name of 4-(2-iodophenyl)-3-[4-(trifluoromethyl)pyrazol-1-yl]benzonitrile (CID 142659216) is 4-(2-iodophenyl)-3-[4-(trifluoromethyl)pyrazol-1-yl]benzonitrile.
What is the SMILES notation for 4-(2-iodophenyl)-3-[4-(trifluoromethyl)pyrazol-1-yl]benzonitrile?
The canonical SMILES for 4-(2-iodophenyl)-3-[4-(trifluoromethyl)pyrazol-1-yl]benzonitrile is N#Cc1ccc(-c2ccccc2I)c(-n2cc(C(F)(F)F)cn2)c1.
What is the InChIKey of 4-(2-iodophenyl)-3-[4-(trifluoromethyl)pyrazol-1-yl]benzonitrile?
The InChIKey is XWTVLHCALKGHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F3IN3/c18-17(19,20)12-9-23-24(10-12)16-7-11(8-22)5-6-14(16)13-3-1-2-4-15(13)21/h1-7,9-10H.
What are the key properties of 4-(2-iodophenyl)-3-[4-(trifluoromethyl)pyrazol-1-yl]benzonitrile?
4-(2-iodophenyl)-3-[4-(trifluoromethyl)pyrazol-1-yl]benzonitrile has a molecular weight of 439.18 g/mol, XLogP of 5.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-iodophenyl)-3-[4-(trifluoromethyl)pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 142659216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).