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

C25H17BrFN3O2S — CID 71508760

IUPAC2-[3-(1,3-benzodioxol-5-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-bromophenyl)-1,3-thiazole
SMILESFc1ccc(C2=NN(c3nc(-c4ccc(Br)cc4)cs3)C(c3ccc4c(c3)OCO4)C2)cc1
InChIInChI=1S/C25H17BrFN3O2S/c26-18-6-1-16(2-7-18)21-13-33-25(28-21)30-22(17-5-10-23-24(11-17)32-14-31-23)12-20(29-30)15-3-8-19(27)9-4-15/h1-11,13,22H,12,14H2
InChIKeyAOOYYKDORDSNMN-UHFFFAOYSA-N
MW522.40 g/mol
LogP6.80
Rot. Bonds4

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

2-[3-(1,3-benzodioxol-5-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-bromophenyl)-1,3-thiazole (PubChem CID 71508760) has the molecular formula C25H17BrFN3O2S and a molecular weight of 522.40 g/mol. Its IUPAC name is 2-[3-(1,3-benzodioxol-5-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-bromophenyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[3-(1,3-benzodioxol-5-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-bromophenyl)-1,3-thiazole
PubChem CID71508760
Molecular FormulaC25H17BrFN3O2S
Molecular Weight522.40 g/mol
Exact Mass521.02
IUPAC Name2-[3-(1,3-benzodioxol-5-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-bromophenyl)-1,3-thiazole
SMILESFc1ccc(C2=NN(c3nc(-c4ccc(Br)cc4)cs3)C(c3ccc4c(c3)OCO4)C2)cc1
InChIInChI=1S/C25H17BrFN3O2S/c26-18-6-1-16(2-7-18)21-13-33-25(28-21)30-22(17-5-10-23-24(11-17)32-14-31-23)12-20(29-30)15-3-8-19(27)9-4-15/h1-11,13,22H,12,14H2
InChIKeyAOOYYKDORDSNMN-UHFFFAOYSA-N
XLogP6.80
TPSA46.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.40
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzodioxol-5-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-bromophenyl)-1,3-thiazole?
The IUPAC name of 2-[3-(1,3-benzodioxol-5-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-bromophenyl)-1,3-thiazole (CID 71508760) is 2-[3-(1,3-benzodioxol-5-yl)-5-(4-fluorophenyl)-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-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-bromophenyl)-1,3-thiazole?
The canonical SMILES for 2-[3-(1,3-benzodioxol-5-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-bromophenyl)-1,3-thiazole is Fc1ccc(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-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-bromophenyl)-1,3-thiazole?
The InChIKey is AOOYYKDORDSNMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17BrFN3O2S/c26-18-6-1-16(2-7-18)21-13-33-25(28-21)30-22(17-5-10-23-24(11-17)32-14-31-23)12-20(29-30)15-3-8-19(27)9-4-15/h1-11,13,22H,12,14H2.
What are the key properties of 2-[3-(1,3-benzodioxol-5-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-bromophenyl)-1,3-thiazole?
2-[3-(1,3-benzodioxol-5-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-bromophenyl)-1,3-thiazole has a molecular weight of 522.40 g/mol, XLogP of 6.80, 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-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-bromophenyl)-1,3-thiazole is sourced from PubChem (CID 71508760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).