2-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]acetonitrile

C26H16F3N3 — CID 86650054

IUPAC2-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]acetonitrile
SMILESN#CCc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(ccc4ccccc43)c2)cc1
InChIInChI=1S/C26H16F3N3/c27-26(28,29)25-16-24(32(31-25)21-10-5-17(6-11-21)13-14-30)20-9-12-23-19(15-20)8-7-18-3-1-2-4-22(18)23/h1-12,15-16H,13H2
InChIKeyLDVDSINCCXDIHO-UHFFFAOYSA-N
MW427.43 g/mol
LogP6.93
Rot. Bonds3

About 2-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]acetonitrile

2-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]acetonitrile (PubChem CID 86650054) has the molecular formula C26H16F3N3 and a molecular weight of 427.43 g/mol. Its IUPAC name is 2-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]acetonitrile
PubChem CID86650054
Molecular FormulaC26H16F3N3
Molecular Weight427.43 g/mol
Exact Mass427.13
IUPAC Name2-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]acetonitrile
SMILESN#CCc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(ccc4ccccc43)c2)cc1
InChIInChI=1S/C26H16F3N3/c27-26(28,29)25-16-24(32(31-25)21-10-5-17(6-11-21)13-14-30)20-9-12-23-19(15-20)8-7-18-3-1-2-4-22(18)23/h1-12,15-16H,13H2
InChIKeyLDVDSINCCXDIHO-UHFFFAOYSA-N
XLogP6.93
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.43
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4-[4-(4-fluorobenzyl)-3,5-dimethyl-1H-pyrazol-1-yl]-2-(trifluoromethyl)benzonitrile
CID 57401854
4-[4-(4-fluorobenzyl)-3,5-dimethyl-1H-pyrazol-1-yl]benzonitrile
CID 57391350
3,5-diphenyl-1-(3-(trifluoromethyl)phenyl)-1H-pyrazole
CID 44582009
Benzenesulfonamide, 4-(5-(2-phenanthrenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)-
CID 10096122
2-[4-[5-Phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]guanidine
CID 10343467
3-(4-Methylphenyl)-1,5-diphenyl-1h-pyrazole
CID 288925
5-(4-Methylphenyl)-1,3-diphenyl-1H-pyrazole
CID 14532338
3-phenyl-2-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-2H-indazole
CID 16739355
4-[5-Phenyl-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile
CID 71727322
3,5-bis(4-fluorophenyl)-1-phenyl-1H-pyrazole
CID 10711613
5-(4-Methylphenyl)-1-phenyl-3-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrazole
CID 46192037
4-[5-(4-Methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile
CID 21090961

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]acetonitrile?
The IUPAC name of 2-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]acetonitrile (CID 86650054) is 2-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]acetonitrile is N#CCc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(ccc4ccccc43)c2)cc1.
What is the InChIKey of 2-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]acetonitrile?
The InChIKey is LDVDSINCCXDIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16F3N3/c27-26(28,29)25-16-24(32(31-25)21-10-5-17(6-11-21)13-14-30)20-9-12-23-19(15-20)8-7-18-3-1-2-4-22(18)23/h1-12,15-16H,13H2.
What are the key properties of 2-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]acetonitrile?
2-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]acetonitrile has a molecular weight of 427.43 g/mol, XLogP of 6.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]acetonitrile is sourced from PubChem (CID 86650054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).