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

C18H13BrFN3OS — CID 57396642

IUPAC2-[3-(4-bromophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one
SMILESO=C1CSC(N2N=C(c3ccc(F)cc3)CC2c2ccc(Br)cc2)=N1
InChIInChI=1S/C18H13BrFN3OS/c19-13-5-1-12(2-6-13)16-9-15(11-3-7-14(20)8-4-11)22-23(16)18-21-17(24)10-25-18/h1-8,16H,9-10H2
InChIKeyHLYYORUNLXZMBW-UHFFFAOYSA-N
MW418.29 g/mol
LogP4.37
Rot. Bonds2

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

2-[3-(4-bromophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one (PubChem CID 57396642) has the molecular formula C18H13BrFN3OS and a molecular weight of 418.29 g/mol. Its IUPAC name is 2-[3-(4-bromophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one.

Molecular Properties

Compound Name2-[3-(4-bromophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one
PubChem CID57396642
Molecular FormulaC18H13BrFN3OS
Molecular Weight418.29 g/mol
Exact Mass416.99
IUPAC Name2-[3-(4-bromophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one
SMILESO=C1CSC(N2N=C(c3ccc(F)cc3)CC2c2ccc(Br)cc2)=N1
InChIInChI=1S/C18H13BrFN3OS/c19-13-5-1-12(2-6-13)16-9-15(11-3-7-14(20)8-4-11)22-23(16)18-21-17(24)10-25-18/h1-8,16H,9-10H2
InChIKeyHLYYORUNLXZMBW-UHFFFAOYSA-N
XLogP4.37
TPSA45.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.29
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-bromophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one?
The IUPAC name of 2-[3-(4-bromophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one (CID 57396642) is 2-[3-(4-bromophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one.
What is the SMILES notation for 2-[3-(4-bromophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one?
The canonical SMILES for 2-[3-(4-bromophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one is O=C1CSC(N2N=C(c3ccc(F)cc3)CC2c2ccc(Br)cc2)=N1.
What is the InChIKey of 2-[3-(4-bromophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one?
The InChIKey is HLYYORUNLXZMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrFN3OS/c19-13-5-1-12(2-6-13)16-9-15(11-3-7-14(20)8-4-11)22-23(16)18-21-17(24)10-25-18/h1-8,16H,9-10H2.
What are the key properties of 2-[3-(4-bromophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one?
2-[3-(4-bromophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one has a molecular weight of 418.29 g/mol, XLogP of 4.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-bromophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one is sourced from PubChem (CID 57396642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).