2-[5-(4-fluorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-3,4-dihydropyrazol-3-yl]phenol

C25H17F4N3OS — CID 153033791

IUPAC2-[5-(4-fluorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-3,4-dihydropyrazol-3-yl]phenol
SMILESOc1ccccc1C1CC(c2ccc(F)cc2)=NN1c1nc(-c2ccc(C(F)(F)F)cc2)cs1
InChIInChI=1S/C25H17F4N3OS/c26-18-11-7-15(8-12-18)20-13-22(19-3-1-2-4-23(19)33)32(31-20)24-30-21(14-34-24)16-5-9-17(10-6-16)25(27,28)29/h1-12,14,22,33H,13H2
InChIKeyVEHYYXMYNHHXDQ-UHFFFAOYSA-N
MW483.49 g/mol
LogP7.03
Rot. Bonds4

About 2-[5-(4-fluorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-3,4-dihydropyrazol-3-yl]phenol

2-[5-(4-fluorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-3,4-dihydropyrazol-3-yl]phenol (PubChem CID 153033791) has the molecular formula C25H17F4N3OS and a molecular weight of 483.49 g/mol. Its IUPAC name is 2-[5-(4-fluorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-3,4-dihydropyrazol-3-yl]phenol.

Molecular Properties

Compound Name2-[5-(4-fluorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-3,4-dihydropyrazol-3-yl]phenol
PubChem CID153033791
Molecular FormulaC25H17F4N3OS
Molecular Weight483.49 g/mol
Exact Mass483.10
IUPAC Name2-[5-(4-fluorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-3,4-dihydropyrazol-3-yl]phenol
SMILESOc1ccccc1C1CC(c2ccc(F)cc2)=NN1c1nc(-c2ccc(C(F)(F)F)cc2)cs1
InChIInChI=1S/C25H17F4N3OS/c26-18-11-7-15(8-12-18)20-13-22(19-3-1-2-4-23(19)33)32(31-20)24-30-21(14-34-24)16-5-9-17(10-6-16)25(27,28)29/h1-12,14,22,33H,13H2
InChIKeyVEHYYXMYNHHXDQ-UHFFFAOYSA-N
XLogP7.03
TPSA48.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.49
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-fluorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-3,4-dihydropyrazol-3-yl]phenol?
The IUPAC name of 2-[5-(4-fluorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-3,4-dihydropyrazol-3-yl]phenol (CID 153033791) is 2-[5-(4-fluorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-3,4-dihydropyrazol-3-yl]phenol.
What is the SMILES notation for 2-[5-(4-fluorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-3,4-dihydropyrazol-3-yl]phenol?
The canonical SMILES for 2-[5-(4-fluorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-3,4-dihydropyrazol-3-yl]phenol is Oc1ccccc1C1CC(c2ccc(F)cc2)=NN1c1nc(-c2ccc(C(F)(F)F)cc2)cs1.
What is the InChIKey of 2-[5-(4-fluorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-3,4-dihydropyrazol-3-yl]phenol?
The InChIKey is VEHYYXMYNHHXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F4N3OS/c26-18-11-7-15(8-12-18)20-13-22(19-3-1-2-4-23(19)33)32(31-20)24-30-21(14-34-24)16-5-9-17(10-6-16)25(27,28)29/h1-12,14,22,33H,13H2.
What are the key properties of 2-[5-(4-fluorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-3,4-dihydropyrazol-3-yl]phenol?
2-[5-(4-fluorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-3,4-dihydropyrazol-3-yl]phenol has a molecular weight of 483.49 g/mol, XLogP of 7.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-fluorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-3,4-dihydropyrazol-3-yl]phenol is sourced from PubChem (CID 153033791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).