3-(1,3-benzodioxol-5-yl)-2-(4-bromophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole

C20H15BrN2O2S — CID 171353871

IUPAC3-(1,3-benzodioxol-5-yl)-2-(4-bromophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole
SMILESBrc1ccc(N2N=C(c3cccs3)CC2c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C20H15BrN2O2S/c21-14-4-6-15(7-5-14)23-17(11-16(22-23)20-2-1-9-26-20)13-3-8-18-19(10-13)25-12-24-18/h1-10,17H,11-12H2
InChIKeyXCQBZFFLJBKMBM-UHFFFAOYSA-N
MW427.32 g/mol
LogP5.59
Rot. Bonds3

About 3-(1,3-benzodioxol-5-yl)-2-(4-bromophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole

3-(1,3-benzodioxol-5-yl)-2-(4-bromophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole (PubChem CID 171353871) has the molecular formula C20H15BrN2O2S and a molecular weight of 427.32 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-2-(4-bromophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-2-(4-bromophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole
PubChem CID171353871
Molecular FormulaC20H15BrN2O2S
Molecular Weight427.32 g/mol
Exact Mass426.00
IUPAC Name3-(1,3-benzodioxol-5-yl)-2-(4-bromophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole
SMILESBrc1ccc(N2N=C(c3cccs3)CC2c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C20H15BrN2O2S/c21-14-4-6-15(7-5-14)23-17(11-16(22-23)20-2-1-9-26-20)13-3-8-18-19(10-13)25-12-24-18/h1-10,17H,11-12H2
InChIKeyXCQBZFFLJBKMBM-UHFFFAOYSA-N
XLogP5.59
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.32
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-3-(2-thienyl)-4,5-dihydro-1H-pyrazole
CID 2854247
5-(1,3-Benzodioxol-5-YL)-1-phenyl-3-(2-thienyl)-4,5-dihydro-1H-pyrazole
CID 45356704
5-(1,3-Benzodioxol-5-YL)-1-(4-chloro-PH)-3-(2-thienyl)-4,5-dihydro-1H-pyrazole
CID 45356705
4-[3-(1,3-Benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]benzonitrile
CID 171343001
3-(1,3-Benzodioxol-5-yl)-2-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole
CID 171344408
3-(1,3-Benzodioxol-5-yl)-2-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazole
CID 171346931
3-(1,3-Benzodioxol-5-yl)-2-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazole
CID 171349301
3-(1,3-Benzodioxol-5-yl)-2-(4-methylsulfonylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazole
CID 171349367
4-[3-(1,3-Benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]benzenesulfonamide
CID 171354635
3-(1,3-Benzodioxol-5-yl)-2-(3-chlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole
CID 139218052
(3S)-3-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole
CID 7334979
(3R)-3-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole
CID 7334980

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-2-(4-bromophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-2-(4-bromophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole (CID 171353871) is 3-(1,3-benzodioxol-5-yl)-2-(4-bromophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-2-(4-bromophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-2-(4-bromophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole is Brc1ccc(N2N=C(c3cccs3)CC2c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-2-(4-bromophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole?
The InChIKey is XCQBZFFLJBKMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN2O2S/c21-14-4-6-15(7-5-14)23-17(11-16(22-23)20-2-1-9-26-20)13-3-8-18-19(10-13)25-12-24-18/h1-10,17H,11-12H2.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-2-(4-bromophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole?
3-(1,3-benzodioxol-5-yl)-2-(4-bromophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole has a molecular weight of 427.32 g/mol, XLogP of 5.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-2-(4-bromophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole is sourced from PubChem (CID 171353871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).