4-(4-bromophenyl)-2-[3-(4-fluorophenyl)-5-(5-methylthiophen-2-yl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole

C23H17BrFN3S2 — CID 118732484

IUPAC4-(4-bromophenyl)-2-[3-(4-fluorophenyl)-5-(5-methylthiophen-2-yl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole
SMILESCc1ccc(C2=NN(c3nc(-c4ccc(Br)cc4)cs3)C(c3ccc(F)cc3)C2)s1
InChIInChI=1S/C23H17BrFN3S2/c1-14-2-11-22(30-14)19-12-21(16-5-9-18(25)10-6-16)28(27-19)23-26-20(13-29-23)15-3-7-17(24)8-4-15/h2-11,13,21H,12H2,1H3
InChIKeyOWLBZGRKUQHWGO-UHFFFAOYSA-N
MW498.45 g/mol
LogP7.44
Rot. Bonds4

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

4-(4-bromophenyl)-2-[3-(4-fluorophenyl)-5-(5-methylthiophen-2-yl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole (PubChem CID 118732484) has the molecular formula C23H17BrFN3S2 and a molecular weight of 498.45 g/mol. Its IUPAC name is 4-(4-bromophenyl)-2-[3-(4-fluorophenyl)-5-(5-methylthiophen-2-yl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole.

Molecular Properties

Compound Name4-(4-bromophenyl)-2-[3-(4-fluorophenyl)-5-(5-methylthiophen-2-yl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole
PubChem CID118732484
Molecular FormulaC23H17BrFN3S2
Molecular Weight498.45 g/mol
Exact Mass497.00
IUPAC Name4-(4-bromophenyl)-2-[3-(4-fluorophenyl)-5-(5-methylthiophen-2-yl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole
SMILESCc1ccc(C2=NN(c3nc(-c4ccc(Br)cc4)cs3)C(c3ccc(F)cc3)C2)s1
InChIInChI=1S/C23H17BrFN3S2/c1-14-2-11-22(30-14)19-12-21(16-5-9-18(25)10-6-16)28(27-19)23-26-20(13-29-23)15-3-7-17(24)8-4-15/h2-11,13,21H,12H2,1H3
InChIKeyOWLBZGRKUQHWGO-UHFFFAOYSA-N
XLogP7.44
TPSA28.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.45
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-2-[3-(4-fluorophenyl)-5-(5-methylthiophen-2-yl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole?
The IUPAC name of 4-(4-bromophenyl)-2-[3-(4-fluorophenyl)-5-(5-methylthiophen-2-yl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole (CID 118732484) is 4-(4-bromophenyl)-2-[3-(4-fluorophenyl)-5-(5-methylthiophen-2-yl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole.
What is the SMILES notation for 4-(4-bromophenyl)-2-[3-(4-fluorophenyl)-5-(5-methylthiophen-2-yl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole?
The canonical SMILES for 4-(4-bromophenyl)-2-[3-(4-fluorophenyl)-5-(5-methylthiophen-2-yl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole is Cc1ccc(C2=NN(c3nc(-c4ccc(Br)cc4)cs3)C(c3ccc(F)cc3)C2)s1.
What is the InChIKey of 4-(4-bromophenyl)-2-[3-(4-fluorophenyl)-5-(5-methylthiophen-2-yl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole?
The InChIKey is OWLBZGRKUQHWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrFN3S2/c1-14-2-11-22(30-14)19-12-21(16-5-9-18(25)10-6-16)28(27-19)23-26-20(13-29-23)15-3-7-17(24)8-4-15/h2-11,13,21H,12H2,1H3.
What are the key properties of 4-(4-bromophenyl)-2-[3-(4-fluorophenyl)-5-(5-methylthiophen-2-yl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole?
4-(4-bromophenyl)-2-[3-(4-fluorophenyl)-5-(5-methylthiophen-2-yl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole has a molecular weight of 498.45 g/mol, XLogP of 7.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-2-[3-(4-fluorophenyl)-5-(5-methylthiophen-2-yl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole is sourced from PubChem (CID 118732484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).