4-[5-[4-(2,4,5-trichlorophenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]aniline

C22H13Cl3F3N3 — CID 53317549

IUPAC4-[5-[4-(2,4,5-trichlorophenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]aniline
SMILESNc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(-c3cc(Cl)c(Cl)cc3Cl)cc2)cc1
InChIInChI=1S/C22H13Cl3F3N3/c23-17-10-19(25)18(24)9-16(17)12-1-3-13(4-2-12)20-11-21(22(26,27)28)30-31(20)15-7-5-14(29)6-8-15/h1-11H,29H2
InChIKeyIQOWCRXRIDZNJV-UHFFFAOYSA-N
MW482.72 g/mol
LogP7.77
Rot. Bonds3

About 4-[5-[4-(2,4,5-trichlorophenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]aniline

4-[5-[4-(2,4,5-trichlorophenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]aniline (PubChem CID 53317549) has the molecular formula C22H13Cl3F3N3 and a molecular weight of 482.72 g/mol. Its IUPAC name is 4-[5-[4-(2,4,5-trichlorophenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]aniline.

Molecular Properties

Compound Name4-[5-[4-(2,4,5-trichlorophenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]aniline
PubChem CID53317549
Molecular FormulaC22H13Cl3F3N3
Molecular Weight482.72 g/mol
Exact Mass481.01
IUPAC Name4-[5-[4-(2,4,5-trichlorophenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]aniline
SMILESNc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(-c3cc(Cl)c(Cl)cc3Cl)cc2)cc1
InChIInChI=1S/C22H13Cl3F3N3/c23-17-10-19(25)18(24)9-16(17)12-1-3-13(4-2-12)20-11-21(22(26,27)28)30-31(20)15-7-5-14(29)6-8-15/h1-11H,29H2
InChIKeyIQOWCRXRIDZNJV-UHFFFAOYSA-N
XLogP7.77
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.72
LogP ≤ 57.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-(2,4,5-trichlorophenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]aniline?
The IUPAC name of 4-[5-[4-(2,4,5-trichlorophenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]aniline (CID 53317549) is 4-[5-[4-(2,4,5-trichlorophenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]aniline.
What is the SMILES notation for 4-[5-[4-(2,4,5-trichlorophenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]aniline?
The canonical SMILES for 4-[5-[4-(2,4,5-trichlorophenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]aniline is Nc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(-c3cc(Cl)c(Cl)cc3Cl)cc2)cc1.
What is the InChIKey of 4-[5-[4-(2,4,5-trichlorophenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]aniline?
The InChIKey is IQOWCRXRIDZNJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13Cl3F3N3/c23-17-10-19(25)18(24)9-16(17)12-1-3-13(4-2-12)20-11-21(22(26,27)28)30-31(20)15-7-5-14(29)6-8-15/h1-11H,29H2.
What are the key properties of 4-[5-[4-(2,4,5-trichlorophenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]aniline?
4-[5-[4-(2,4,5-trichlorophenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]aniline has a molecular weight of 482.72 g/mol, XLogP of 7.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-(2,4,5-trichlorophenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]aniline is sourced from PubChem (CID 53317549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).