4-[(E)-2-[3-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1-(4-fluorophenyl)pyrazol-5-yl]ethenyl]-N,N-dimethylaniline

C29H29FN4 — CID 127031958

IUPAC4-[(E)-2-[3-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1-(4-fluorophenyl)pyrazol-5-yl]ethenyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(/C=C/c2cc(/C=C/c3ccc(N(C)C)cc3)n(-c3ccc(F)cc3)n2)cc1
InChIInChI=1S/C29H29FN4/c1-32(2)26-14-6-22(7-15-26)5-13-25-21-29(34(31-25)28-19-11-24(30)12-20-28)18-10-23-8-16-27(17-9-23)33(3)4/h5-21H,1-4H3/b13-5+,18-10+
InChIKeyHZPIUPPQMJDPKP-KYSZAUAASA-N
MW452.58 g/mol
LogP6.48
Rot. Bonds7

About 4-[(E)-2-[3-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1-(4-fluorophenyl)pyrazol-5-yl]ethenyl]-N,N-dimethylaniline

4-[(E)-2-[3-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1-(4-fluorophenyl)pyrazol-5-yl]ethenyl]-N,N-dimethylaniline (PubChem CID 127031958) has the molecular formula C29H29FN4 and a molecular weight of 452.58 g/mol. Its IUPAC name is 4-[(E)-2-[3-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1-(4-fluorophenyl)pyrazol-5-yl]ethenyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[(E)-2-[3-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1-(4-fluorophenyl)pyrazol-5-yl]ethenyl]-N,N-dimethylaniline
PubChem CID127031958
Molecular FormulaC29H29FN4
Molecular Weight452.58 g/mol
Exact Mass452.24
IUPAC Name4-[(E)-2-[3-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1-(4-fluorophenyl)pyrazol-5-yl]ethenyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(/C=C/c2cc(/C=C/c3ccc(N(C)C)cc3)n(-c3ccc(F)cc3)n2)cc1
InChIInChI=1S/C29H29FN4/c1-32(2)26-14-6-22(7-15-26)5-13-25-21-29(34(31-25)28-19-11-24(30)12-20-28)18-10-23-8-16-27(17-9-23)33(3)4/h5-21H,1-4H3/b13-5+,18-10+
InChIKeyHZPIUPPQMJDPKP-KYSZAUAASA-N
XLogP6.48
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.58
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[3-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1-(4-fluorophenyl)pyrazol-5-yl]ethenyl]-N,N-dimethylaniline?
The IUPAC name of 4-[(E)-2-[3-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1-(4-fluorophenyl)pyrazol-5-yl]ethenyl]-N,N-dimethylaniline (CID 127031958) is 4-[(E)-2-[3-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1-(4-fluorophenyl)pyrazol-5-yl]ethenyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[(E)-2-[3-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1-(4-fluorophenyl)pyrazol-5-yl]ethenyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[(E)-2-[3-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1-(4-fluorophenyl)pyrazol-5-yl]ethenyl]-N,N-dimethylaniline is CN(C)c1ccc(/C=C/c2cc(/C=C/c3ccc(N(C)C)cc3)n(-c3ccc(F)cc3)n2)cc1.
What is the InChIKey of 4-[(E)-2-[3-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1-(4-fluorophenyl)pyrazol-5-yl]ethenyl]-N,N-dimethylaniline?
The InChIKey is HZPIUPPQMJDPKP-KYSZAUAASA-N. The full InChI is InChI=1S/C29H29FN4/c1-32(2)26-14-6-22(7-15-26)5-13-25-21-29(34(31-25)28-19-11-24(30)12-20-28)18-10-23-8-16-27(17-9-23)33(3)4/h5-21H,1-4H3/b13-5+,18-10+.
What are the key properties of 4-[(E)-2-[3-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1-(4-fluorophenyl)pyrazol-5-yl]ethenyl]-N,N-dimethylaniline?
4-[(E)-2-[3-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1-(4-fluorophenyl)pyrazol-5-yl]ethenyl]-N,N-dimethylaniline has a molecular weight of 452.58 g/mol, XLogP of 6.48, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[3-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1-(4-fluorophenyl)pyrazol-5-yl]ethenyl]-N,N-dimethylaniline is sourced from PubChem (CID 127031958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).