4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-(3-pyrazol-1-ylpropyl)benzonitrile

C22H16F3N3O — CID 121271192

IUPAC4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-(3-pyrazol-1-ylpropyl)benzonitrile
SMILESN#Cc1ccc(C#Cc2ccc(O)cc2C(F)(F)F)c(CCCn2cccn2)c1
InChIInChI=1S/C22H16F3N3O/c23-22(24,25)21-14-20(29)9-8-18(21)7-6-17-5-4-16(15-26)13-19(17)3-1-11-28-12-2-10-27-28/h2,4-5,8-10,12-14,29H,1,3,11H2
InChIKeyOLGXZKBBTMJNCF-UHFFFAOYSA-N
MW395.38 g/mol
LogP4.51
Rot. Bonds4

About 4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-(3-pyrazol-1-ylpropyl)benzonitrile

4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-(3-pyrazol-1-ylpropyl)benzonitrile (PubChem CID 121271192) has the molecular formula C22H16F3N3O and a molecular weight of 395.38 g/mol. Its IUPAC name is 4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-(3-pyrazol-1-ylpropyl)benzonitrile.

Molecular Properties

Compound Name4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-(3-pyrazol-1-ylpropyl)benzonitrile
PubChem CID121271192
Molecular FormulaC22H16F3N3O
Molecular Weight395.38 g/mol
Exact Mass395.12
IUPAC Name4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-(3-pyrazol-1-ylpropyl)benzonitrile
SMILESN#Cc1ccc(C#Cc2ccc(O)cc2C(F)(F)F)c(CCCn2cccn2)c1
InChIInChI=1S/C22H16F3N3O/c23-22(24,25)21-14-20(29)9-8-18(21)7-6-17-5-4-16(15-26)13-19(17)3-1-11-28-12-2-10-27-28/h2,4-5,8-10,12-14,29H,1,3,11H2
InChIKeyOLGXZKBBTMJNCF-UHFFFAOYSA-N
XLogP4.51
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.38
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-(3-pyrazol-1-ylpropyl)benzonitrile?
The IUPAC name of 4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-(3-pyrazol-1-ylpropyl)benzonitrile (CID 121271192) is 4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-(3-pyrazol-1-ylpropyl)benzonitrile.
What is the SMILES notation for 4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-(3-pyrazol-1-ylpropyl)benzonitrile?
The canonical SMILES for 4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-(3-pyrazol-1-ylpropyl)benzonitrile is N#Cc1ccc(C#Cc2ccc(O)cc2C(F)(F)F)c(CCCn2cccn2)c1.
What is the InChIKey of 4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-(3-pyrazol-1-ylpropyl)benzonitrile?
The InChIKey is OLGXZKBBTMJNCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3O/c23-22(24,25)21-14-20(29)9-8-18(21)7-6-17-5-4-16(15-26)13-19(17)3-1-11-28-12-2-10-27-28/h2,4-5,8-10,12-14,29H,1,3,11H2.
What are the key properties of 4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-(3-pyrazol-1-ylpropyl)benzonitrile?
4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-(3-pyrazol-1-ylpropyl)benzonitrile has a molecular weight of 395.38 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-(3-pyrazol-1-ylpropyl)benzonitrile is sourced from PubChem (CID 121271192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).