3-[(Z)-2-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]ethenyl]benzonitrile

C20H11F6N3 — CID 57436883

IUPAC3-[(Z)-2-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]ethenyl]benzonitrile
SMILESN#Cc1cccc(/C=C\c2ccc(-n3nc(C(F)(F)F)cc3C(F)(F)F)cc2)c1
InChIInChI=1S/C20H11F6N3/c21-19(22,23)17-11-18(20(24,25)26)29(28-17)16-8-6-13(7-9-16)4-5-14-2-1-3-15(10-14)12-27/h1-11H/b5-4-
InChIKeySEDSLHYZOVGYPI-PLNGDYQASA-N
MW407.32 g/mol
LogP5.95
Rot. Bonds3

About 3-[(Z)-2-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]ethenyl]benzonitrile

3-[(Z)-2-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]ethenyl]benzonitrile (PubChem CID 57436883) has the molecular formula C20H11F6N3 and a molecular weight of 407.32 g/mol. Its IUPAC name is 3-[(Z)-2-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]ethenyl]benzonitrile.

Molecular Properties

Compound Name3-[(Z)-2-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]ethenyl]benzonitrile
PubChem CID57436883
Molecular FormulaC20H11F6N3
Molecular Weight407.32 g/mol
Exact Mass407.09
IUPAC Name3-[(Z)-2-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]ethenyl]benzonitrile
SMILESN#Cc1cccc(/C=C\c2ccc(-n3nc(C(F)(F)F)cc3C(F)(F)F)cc2)c1
InChIInChI=1S/C20H11F6N3/c21-19(22,23)17-11-18(20(24,25)26)29(28-17)16-8-6-13(7-9-16)4-5-14-2-1-3-15(10-14)12-27/h1-11H/b5-4-
InChIKeySEDSLHYZOVGYPI-PLNGDYQASA-N
XLogP5.95
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.32
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-2-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]ethenyl]benzonitrile?
The IUPAC name of 3-[(Z)-2-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]ethenyl]benzonitrile (CID 57436883) is 3-[(Z)-2-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]ethenyl]benzonitrile.
What is the SMILES notation for 3-[(Z)-2-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]ethenyl]benzonitrile?
The canonical SMILES for 3-[(Z)-2-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]ethenyl]benzonitrile is N#Cc1cccc(/C=C\c2ccc(-n3nc(C(F)(F)F)cc3C(F)(F)F)cc2)c1.
What is the InChIKey of 3-[(Z)-2-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]ethenyl]benzonitrile?
The InChIKey is SEDSLHYZOVGYPI-PLNGDYQASA-N. The full InChI is InChI=1S/C20H11F6N3/c21-19(22,23)17-11-18(20(24,25)26)29(28-17)16-8-6-13(7-9-16)4-5-14-2-1-3-15(10-14)12-27/h1-11H/b5-4-.
What are the key properties of 3-[(Z)-2-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]ethenyl]benzonitrile?
3-[(Z)-2-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]ethenyl]benzonitrile has a molecular weight of 407.32 g/mol, XLogP of 5.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-2-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]ethenyl]benzonitrile is sourced from PubChem (CID 57436883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).