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

C25H17Br2N3O2S — CID 71508798

IUPAC2-[3-(1,3-benzodioxol-5-yl)-5-(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-bromophenyl)-1,3-thiazole
SMILESBrc1ccc(C2=NN(c3nc(-c4ccc(Br)cc4)cs3)C(c3ccc4c(c3)OCO4)C2)cc1
InChIInChI=1S/C25H17Br2N3O2S/c26-18-6-1-15(2-7-18)20-12-22(17-5-10-23-24(11-17)32-14-31-23)30(29-20)25-28-21(13-33-25)16-3-8-19(27)9-4-16/h1-11,13,22H,12,14H2
InChIKeyFKDQCZXKHAHMAN-UHFFFAOYSA-N
MW583.31 g/mol
LogP7.42
Rot. Bonds4

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

2-[3-(1,3-benzodioxol-5-yl)-5-(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-bromophenyl)-1,3-thiazole (PubChem CID 71508798) has the molecular formula C25H17Br2N3O2S and a molecular weight of 583.31 g/mol. Its IUPAC name is 2-[3-(1,3-benzodioxol-5-yl)-5-(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-bromophenyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[3-(1,3-benzodioxol-5-yl)-5-(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-bromophenyl)-1,3-thiazole
PubChem CID71508798
Molecular FormulaC25H17Br2N3O2S
Molecular Weight583.31 g/mol
Exact Mass580.94
IUPAC Name2-[3-(1,3-benzodioxol-5-yl)-5-(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-bromophenyl)-1,3-thiazole
SMILESBrc1ccc(C2=NN(c3nc(-c4ccc(Br)cc4)cs3)C(c3ccc4c(c3)OCO4)C2)cc1
InChIInChI=1S/C25H17Br2N3O2S/c26-18-6-1-15(2-7-18)20-12-22(17-5-10-23-24(11-17)32-14-31-23)30(29-20)25-28-21(13-33-25)16-3-8-19(27)9-4-16/h1-11,13,22H,12,14H2
InChIKeyFKDQCZXKHAHMAN-UHFFFAOYSA-N
XLogP7.42
TPSA46.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.31
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-(4-Bromophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-(4-methoxyphenyl)-1,3-thiazole
CID 70690380
1,3-Benzodioxole-5-carbaldehyde [4-(4-bromophenyl)-1,3-thiazol-2-yl]hydrazone
CID 9586136
2-[5-(3,4-Dimethoxy-phenyl)-3-thiophen-2-yl-4,5-dihydro-pyrazol-1-yl]-4-(4-fluoro-phenyl)-thiazole
CID 12004690
2-[3-(1,3-Benzodioxol-5-yl)-5-(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-methoxyphenyl)-1,3-thiazole
CID 71508797
2-[5-(4-Bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydropyrazol-2-yl]-4-(4-methoxyphenyl)-1,3-thiazole
CID 71508888
4-(4-Bromophenyl)-2-[5-(4-bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole
CID 71508889
1-(1,3-Benzodioxol-5-ylmethyl)-4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperazine
CID 1247999
2-[5-(3,4-dimethoxyphenyl)-3-methyl-4,5-dihydro-1H-pyrazol-1-yl]-4-(4-fluorophenyl)-1,3-thiazole
CID 17589777
2-[3-(4-Bromophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-methyl-1,3-thiazole
CID 156784855
2-[3-(4-Bromophenyl)-5-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-methyl-1,3-thiazole
CID 156784856
2-[5-(3,4-dimethoxyphenyl)-3-(2-thienyl)-4,5-dihydro-1H-pyrazol-1-yl]-4-phenyl-1,3-thiazole hydrobromide
CID 2855194
4-(4-Bromophenyl)-2-[5-(4-methoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazole
CID 45151229

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzodioxol-5-yl)-5-(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-bromophenyl)-1,3-thiazole?
The IUPAC name of 2-[3-(1,3-benzodioxol-5-yl)-5-(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-bromophenyl)-1,3-thiazole (CID 71508798) is 2-[3-(1,3-benzodioxol-5-yl)-5-(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-bromophenyl)-1,3-thiazole.
What is the SMILES notation for 2-[3-(1,3-benzodioxol-5-yl)-5-(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-bromophenyl)-1,3-thiazole?
The canonical SMILES for 2-[3-(1,3-benzodioxol-5-yl)-5-(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-bromophenyl)-1,3-thiazole is Brc1ccc(C2=NN(c3nc(-c4ccc(Br)cc4)cs3)C(c3ccc4c(c3)OCO4)C2)cc1.
What is the InChIKey of 2-[3-(1,3-benzodioxol-5-yl)-5-(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-bromophenyl)-1,3-thiazole?
The InChIKey is FKDQCZXKHAHMAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17Br2N3O2S/c26-18-6-1-15(2-7-18)20-12-22(17-5-10-23-24(11-17)32-14-31-23)30(29-20)25-28-21(13-33-25)16-3-8-19(27)9-4-16/h1-11,13,22H,12,14H2.
What are the key properties of 2-[3-(1,3-benzodioxol-5-yl)-5-(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-bromophenyl)-1,3-thiazole?
2-[3-(1,3-benzodioxol-5-yl)-5-(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-bromophenyl)-1,3-thiazole has a molecular weight of 583.31 g/mol, XLogP of 7.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzodioxol-5-yl)-5-(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-bromophenyl)-1,3-thiazole is sourced from PubChem (CID 71508798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).