2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-(4-fluorophenyl)-1,3-thiazole;hydrobromide

C24H21BrFN3O2S2 — CID 12004690

IUPAC2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-(4-fluorophenyl)-1,3-thiazole;hydrobromide
SMILESBr.COc1ccc(C2CC(c3cccs3)=NN2c2nc(-c3ccc(F)cc3)cs2)cc1OC
InChIInChI=1S/C24H20FN3O2S2.BrH/c1-29-21-10-7-16(12-22(21)30-2)20-13-18(23-4-3-11-31-23)27-28(20)24-26-19(14-32-24)15-5-8-17(25)9-6-15;/h3-12,14,20H,13H2,1-2H3;1H
InChIKeyKBHWWBGJCKYLMT-UHFFFAOYSA-N
MW546.49 g/mol
LogP6.96
Rot. Bonds6

About 2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-(4-fluorophenyl)-1,3-thiazole;hydrobromide

2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-(4-fluorophenyl)-1,3-thiazole;hydrobromide (PubChem CID 12004690) has the molecular formula C24H21BrFN3O2S2 and a molecular weight of 546.49 g/mol. Its IUPAC name is 2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-(4-fluorophenyl)-1,3-thiazole;hydrobromide.

Molecular Properties

Compound Name2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-(4-fluorophenyl)-1,3-thiazole;hydrobromide
PubChem CID12004690
Molecular FormulaC24H21BrFN3O2S2
Molecular Weight546.49 g/mol
Exact Mass545.02
IUPAC Name2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-(4-fluorophenyl)-1,3-thiazole;hydrobromide
SMILESBr.COc1ccc(C2CC(c3cccs3)=NN2c2nc(-c3ccc(F)cc3)cs2)cc1OC
InChIInChI=1S/C24H20FN3O2S2.BrH/c1-29-21-10-7-16(12-22(21)30-2)20-13-18(23-4-3-11-31-23)27-28(20)24-26-19(14-32-24)15-5-8-17(25)9-6-15;/h3-12,14,20H,13H2,1-2H3;1H
InChIKeyKBHWWBGJCKYLMT-UHFFFAOYSA-N
XLogP6.96
TPSA46.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.49
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-(4-fluorophenyl)-1,3-thiazole;hydrobromide?
The IUPAC name of 2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-(4-fluorophenyl)-1,3-thiazole;hydrobromide (CID 12004690) is 2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-(4-fluorophenyl)-1,3-thiazole;hydrobromide.
What is the SMILES notation for 2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-(4-fluorophenyl)-1,3-thiazole;hydrobromide?
The canonical SMILES for 2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-(4-fluorophenyl)-1,3-thiazole;hydrobromide is Br.COc1ccc(C2CC(c3cccs3)=NN2c2nc(-c3ccc(F)cc3)cs2)cc1OC.
What is the InChIKey of 2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-(4-fluorophenyl)-1,3-thiazole;hydrobromide?
The InChIKey is KBHWWBGJCKYLMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3O2S2.BrH/c1-29-21-10-7-16(12-22(21)30-2)20-13-18(23-4-3-11-31-23)27-28(20)24-26-19(14-32-24)15-5-8-17(25)9-6-15;/h3-12,14,20H,13H2,1-2H3;1H.
What are the key properties of 2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-(4-fluorophenyl)-1,3-thiazole;hydrobromide?
2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-(4-fluorophenyl)-1,3-thiazole;hydrobromide has a molecular weight of 546.49 g/mol, XLogP of 6.96, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-(4-fluorophenyl)-1,3-thiazole;hydrobromide is sourced from PubChem (CID 12004690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).