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

C24H17BrFN3OS — CID 155542003

IUPAC2-[2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-(4-fluorophenyl)-3,4-dihydropyrazol-3-yl]phenol
SMILESOc1ccccc1C1CC(c2ccc(F)cc2)=NN1c1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C24H17BrFN3OS/c25-17-9-5-16(6-10-17)21-14-31-24(27-21)29-22(19-3-1-2-4-23(19)30)13-20(28-29)15-7-11-18(26)12-8-15/h1-12,14,22,30H,13H2
InChIKeyGMPDSDAAWQIFOH-UHFFFAOYSA-N
MW494.39 g/mol
LogP6.77
Rot. Bonds4

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

2-[2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-(4-fluorophenyl)-3,4-dihydropyrazol-3-yl]phenol (PubChem CID 155542003) has the molecular formula C24H17BrFN3OS and a molecular weight of 494.39 g/mol. Its IUPAC name is 2-[2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-(4-fluorophenyl)-3,4-dihydropyrazol-3-yl]phenol.

Molecular Properties

Compound Name2-[2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-(4-fluorophenyl)-3,4-dihydropyrazol-3-yl]phenol
PubChem CID155542003
Molecular FormulaC24H17BrFN3OS
Molecular Weight494.39 g/mol
Exact Mass493.03
IUPAC Name2-[2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-(4-fluorophenyl)-3,4-dihydropyrazol-3-yl]phenol
SMILESOc1ccccc1C1CC(c2ccc(F)cc2)=NN1c1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C24H17BrFN3OS/c25-17-9-5-16(6-10-17)21-14-31-24(27-21)29-22(19-3-1-2-4-23(19)30)13-20(28-29)15-7-11-18(26)12-8-15/h1-12,14,22,30H,13H2
InChIKeyGMPDSDAAWQIFOH-UHFFFAOYSA-N
XLogP6.77
TPSA48.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.39
LogP ≤ 56.77
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-[2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-(4-fluorophenyl)-3,4-dihydropyrazol-3-yl]phenol?
The IUPAC name of 2-[2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-(4-fluorophenyl)-3,4-dihydropyrazol-3-yl]phenol (CID 155542003) is 2-[2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-(4-fluorophenyl)-3,4-dihydropyrazol-3-yl]phenol.
What is the SMILES notation for 2-[2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-(4-fluorophenyl)-3,4-dihydropyrazol-3-yl]phenol?
The canonical SMILES for 2-[2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-(4-fluorophenyl)-3,4-dihydropyrazol-3-yl]phenol is Oc1ccccc1C1CC(c2ccc(F)cc2)=NN1c1nc(-c2ccc(Br)cc2)cs1.
What is the InChIKey of 2-[2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-(4-fluorophenyl)-3,4-dihydropyrazol-3-yl]phenol?
The InChIKey is GMPDSDAAWQIFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BrFN3OS/c25-17-9-5-16(6-10-17)21-14-31-24(27-21)29-22(19-3-1-2-4-23(19)30)13-20(28-29)15-7-11-18(26)12-8-15/h1-12,14,22,30H,13H2.
What are the key properties of 2-[2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-(4-fluorophenyl)-3,4-dihydropyrazol-3-yl]phenol?
2-[2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-(4-fluorophenyl)-3,4-dihydropyrazol-3-yl]phenol has a molecular weight of 494.39 g/mol, XLogP of 6.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-(4-fluorophenyl)-3,4-dihydropyrazol-3-yl]phenol is sourced from PubChem (CID 155542003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).