4-[2-[2-[1,3-bis(4-fluorophenyl)pyrazol-4-yl]-2H-1,3-oxazol-3-yl]ethyl]aniline

C26H22F2N4O — CID 150448894

IUPAC4-[2-[2-[1,3-bis(4-fluorophenyl)pyrazol-4-yl]-2H-1,3-oxazol-3-yl]ethyl]aniline
SMILESNc1ccc(CCN2C=COC2c2cn(-c3ccc(F)cc3)nc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C26H22F2N4O/c27-20-5-3-19(4-6-20)25-24(17-32(30-25)23-11-7-21(28)8-12-23)26-31(15-16-33-26)14-13-18-1-9-22(29)10-2-18/h1-12,15-17,26H,13-14,29H2
InChIKeyHNIZDMACJASIMD-UHFFFAOYSA-N
MW444.49 g/mol
LogP5.44
Rot. Bonds6

About 4-[2-[2-[1,3-bis(4-fluorophenyl)pyrazol-4-yl]-2H-1,3-oxazol-3-yl]ethyl]aniline

4-[2-[2-[1,3-bis(4-fluorophenyl)pyrazol-4-yl]-2H-1,3-oxazol-3-yl]ethyl]aniline (PubChem CID 150448894) has the molecular formula C26H22F2N4O and a molecular weight of 444.49 g/mol. Its IUPAC name is 4-[2-[2-[1,3-bis(4-fluorophenyl)pyrazol-4-yl]-2H-1,3-oxazol-3-yl]ethyl]aniline.

Molecular Properties

Compound Name4-[2-[2-[1,3-bis(4-fluorophenyl)pyrazol-4-yl]-2H-1,3-oxazol-3-yl]ethyl]aniline
PubChem CID150448894
Molecular FormulaC26H22F2N4O
Molecular Weight444.49 g/mol
Exact Mass444.18
IUPAC Name4-[2-[2-[1,3-bis(4-fluorophenyl)pyrazol-4-yl]-2H-1,3-oxazol-3-yl]ethyl]aniline
SMILESNc1ccc(CCN2C=COC2c2cn(-c3ccc(F)cc3)nc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C26H22F2N4O/c27-20-5-3-19(4-6-20)25-24(17-32(30-25)23-11-7-21(28)8-12-23)26-31(15-16-33-26)14-13-18-1-9-22(29)10-2-18/h1-12,15-17,26H,13-14,29H2
InChIKeyHNIZDMACJASIMD-UHFFFAOYSA-N
XLogP5.44
TPSA56.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.49
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[1,3-bis(4-fluorophenyl)pyrazol-4-yl]-2H-1,3-oxazol-3-yl]ethyl]aniline?
The IUPAC name of 4-[2-[2-[1,3-bis(4-fluorophenyl)pyrazol-4-yl]-2H-1,3-oxazol-3-yl]ethyl]aniline (CID 150448894) is 4-[2-[2-[1,3-bis(4-fluorophenyl)pyrazol-4-yl]-2H-1,3-oxazol-3-yl]ethyl]aniline.
What is the SMILES notation for 4-[2-[2-[1,3-bis(4-fluorophenyl)pyrazol-4-yl]-2H-1,3-oxazol-3-yl]ethyl]aniline?
The canonical SMILES for 4-[2-[2-[1,3-bis(4-fluorophenyl)pyrazol-4-yl]-2H-1,3-oxazol-3-yl]ethyl]aniline is Nc1ccc(CCN2C=COC2c2cn(-c3ccc(F)cc3)nc2-c2ccc(F)cc2)cc1.
What is the InChIKey of 4-[2-[2-[1,3-bis(4-fluorophenyl)pyrazol-4-yl]-2H-1,3-oxazol-3-yl]ethyl]aniline?
The InChIKey is HNIZDMACJASIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N4O/c27-20-5-3-19(4-6-20)25-24(17-32(30-25)23-11-7-21(28)8-12-23)26-31(15-16-33-26)14-13-18-1-9-22(29)10-2-18/h1-12,15-17,26H,13-14,29H2.
What are the key properties of 4-[2-[2-[1,3-bis(4-fluorophenyl)pyrazol-4-yl]-2H-1,3-oxazol-3-yl]ethyl]aniline?
4-[2-[2-[1,3-bis(4-fluorophenyl)pyrazol-4-yl]-2H-1,3-oxazol-3-yl]ethyl]aniline has a molecular weight of 444.49 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[1,3-bis(4-fluorophenyl)pyrazol-4-yl]-2H-1,3-oxazol-3-yl]ethyl]aniline is sourced from PubChem (CID 150448894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).