4-[4-[2-(2-chlorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]phenyl]-N,N-dimethylaniline

C25H21ClF5N3 — CID 74223129

IUPAC4-[4-[2-(2-chlorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]phenyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(-c2ccc(C3CC(C(F)(F)C(F)(F)F)=NN3c3ccccc3Cl)cc2)cc1
InChIInChI=1S/C25H21ClF5N3/c1-33(2)19-13-11-17(12-14-19)16-7-9-18(10-8-16)22-15-23(24(27,28)25(29,30)31)32-34(22)21-6-4-3-5-20(21)26/h3-14,22H,15H2,1-2H3
InChIKeyOYCJBEBDGOAHSM-UHFFFAOYSA-N
MW493.91 g/mol
LogP7.58
Rot. Bonds5

About 4-[4-[2-(2-chlorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]phenyl]-N,N-dimethylaniline

4-[4-[2-(2-chlorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]phenyl]-N,N-dimethylaniline (PubChem CID 74223129) has the molecular formula C25H21ClF5N3 and a molecular weight of 493.91 g/mol. Its IUPAC name is 4-[4-[2-(2-chlorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]phenyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[4-[2-(2-chlorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]phenyl]-N,N-dimethylaniline
PubChem CID74223129
Molecular FormulaC25H21ClF5N3
Molecular Weight493.91 g/mol
Exact Mass493.13
IUPAC Name4-[4-[2-(2-chlorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]phenyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(-c2ccc(C3CC(C(F)(F)C(F)(F)F)=NN3c3ccccc3Cl)cc2)cc1
InChIInChI=1S/C25H21ClF5N3/c1-33(2)19-13-11-17(12-14-19)16-7-9-18(10-8-16)22-15-23(24(27,28)25(29,30)31)32-34(22)21-6-4-3-5-20(21)26/h3-14,22H,15H2,1-2H3
InChIKeyOYCJBEBDGOAHSM-UHFFFAOYSA-N
XLogP7.58
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.91
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(2-chlorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]phenyl]-N,N-dimethylaniline?
The IUPAC name of 4-[4-[2-(2-chlorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]phenyl]-N,N-dimethylaniline (CID 74223129) is 4-[4-[2-(2-chlorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]phenyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[4-[2-(2-chlorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]phenyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[4-[2-(2-chlorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]phenyl]-N,N-dimethylaniline is CN(C)c1ccc(-c2ccc(C3CC(C(F)(F)C(F)(F)F)=NN3c3ccccc3Cl)cc2)cc1.
What is the InChIKey of 4-[4-[2-(2-chlorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]phenyl]-N,N-dimethylaniline?
The InChIKey is OYCJBEBDGOAHSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF5N3/c1-33(2)19-13-11-17(12-14-19)16-7-9-18(10-8-16)22-15-23(24(27,28)25(29,30)31)32-34(22)21-6-4-3-5-20(21)26/h3-14,22H,15H2,1-2H3.
What are the key properties of 4-[4-[2-(2-chlorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]phenyl]-N,N-dimethylaniline?
4-[4-[2-(2-chlorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]phenyl]-N,N-dimethylaniline has a molecular weight of 493.91 g/mol, XLogP of 7.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(2-chlorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]phenyl]-N,N-dimethylaniline is sourced from PubChem (CID 74223129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).