3-(5-bromo-2-methoxyphenyl)-1-(3-bromophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole

C18H15Br2N3O — CID 3908094

IUPAC3-(5-bromo-2-methoxyphenyl)-1-(3-bromophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
SMILESCOc1ccc(Br)cc1-c1nn(-c2cccc(Br)c2)c2c1CCN2
InChIInChI=1S/C18H15Br2N3O/c1-24-16-6-5-12(20)10-15(16)17-14-7-8-21-18(14)23(22-17)13-4-2-3-11(19)9-13/h2-6,9-10,21H,7-8H2,1H3
InChIKeyVUNHFGQFRWURFI-UHFFFAOYSA-N
MW449.15 g/mol
LogP5.04
Rot. Bonds3

About 3-(5-bromo-2-methoxyphenyl)-1-(3-bromophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole

3-(5-bromo-2-methoxyphenyl)-1-(3-bromophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole (PubChem CID 3908094) has the molecular formula C18H15Br2N3O and a molecular weight of 449.15 g/mol. Its IUPAC name is 3-(5-bromo-2-methoxyphenyl)-1-(3-bromophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole.

Molecular Properties

Compound Name3-(5-bromo-2-methoxyphenyl)-1-(3-bromophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
PubChem CID3908094
Molecular FormulaC18H15Br2N3O
Molecular Weight449.15 g/mol
Exact Mass446.96
IUPAC Name3-(5-bromo-2-methoxyphenyl)-1-(3-bromophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
SMILESCOc1ccc(Br)cc1-c1nn(-c2cccc(Br)c2)c2c1CCN2
InChIInChI=1S/C18H15Br2N3O/c1-24-16-6-5-12(20)10-15(16)17-14-7-8-21-18(14)23(22-17)13-4-2-3-11(19)9-13/h2-6,9-10,21H,7-8H2,1H3
InChIKeyVUNHFGQFRWURFI-UHFFFAOYSA-N
XLogP5.04
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.15
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(5-bromo-2-methoxyphenyl)-1-(4-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3249859
3-(5-bromo-2-methoxyphenyl)-1-(2-fluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3486602
1-(3-bromophenyl)-3-(2-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3890230
3-(5-bromo-2-methoxyphenyl)-1-(5-chloro-2-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3576181
1-(3-bromophenyl)-3-(2,6-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3316179
3-(5-bromo-2-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole-1-carboxamide
CID 4018025
1-(3-bromophenyl)-3-[2-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4006414
1-(3-bromophenyl)-3-(2-chloro-4-fluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 5027276
3-(2,5-dimethoxyphenyl)-1-(3,4-dimethylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3897588
1-(3-bromophenyl)-3-(3,4-dichlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3908095
1-(3-bromophenyl)-3-thiophen-3-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4537765
3-(3-bromophenyl)-1-(4-bromophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4216565

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-methoxyphenyl)-1-(3-bromophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The IUPAC name of 3-(5-bromo-2-methoxyphenyl)-1-(3-bromophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole (CID 3908094) is 3-(5-bromo-2-methoxyphenyl)-1-(3-bromophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole.
What is the SMILES notation for 3-(5-bromo-2-methoxyphenyl)-1-(3-bromophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The canonical SMILES for 3-(5-bromo-2-methoxyphenyl)-1-(3-bromophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole is COc1ccc(Br)cc1-c1nn(-c2cccc(Br)c2)c2c1CCN2.
What is the InChIKey of 3-(5-bromo-2-methoxyphenyl)-1-(3-bromophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The InChIKey is VUNHFGQFRWURFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Br2N3O/c1-24-16-6-5-12(20)10-15(16)17-14-7-8-21-18(14)23(22-17)13-4-2-3-11(19)9-13/h2-6,9-10,21H,7-8H2,1H3.
What are the key properties of 3-(5-bromo-2-methoxyphenyl)-1-(3-bromophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
3-(5-bromo-2-methoxyphenyl)-1-(3-bromophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole has a molecular weight of 449.15 g/mol, XLogP of 5.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-methoxyphenyl)-1-(3-bromophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole is sourced from PubChem (CID 3908094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).