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

C18H15BrFN3O — CID 3486602

IUPAC3-(5-bromo-2-methoxyphenyl)-1-(2-fluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
SMILESCOc1ccc(Br)cc1-c1nn(-c2ccccc2F)c2c1CCN2
InChIInChI=1S/C18H15BrFN3O/c1-24-16-7-6-11(19)10-13(16)17-12-8-9-21-18(12)23(22-17)15-5-3-2-4-14(15)20/h2-7,10,21H,8-9H2,1H3
InChIKeyLEVZAVBZJXYJKM-UHFFFAOYSA-N
MW388.24 g/mol
LogP4.42
Rot. Bonds3

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

3-(5-bromo-2-methoxyphenyl)-1-(2-fluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole (PubChem CID 3486602) has the molecular formula C18H15BrFN3O and a molecular weight of 388.24 g/mol. Its IUPAC name is 3-(5-bromo-2-methoxyphenyl)-1-(2-fluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole.

Molecular Properties

Compound Name3-(5-bromo-2-methoxyphenyl)-1-(2-fluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
PubChem CID3486602
Molecular FormulaC18H15BrFN3O
Molecular Weight388.24 g/mol
Exact Mass387.04
IUPAC Name3-(5-bromo-2-methoxyphenyl)-1-(2-fluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
SMILESCOc1ccc(Br)cc1-c1nn(-c2ccccc2F)c2c1CCN2
InChIInChI=1S/C18H15BrFN3O/c1-24-16-7-6-11(19)10-13(16)17-12-8-9-21-18(12)23(22-17)15-5-3-2-4-14(15)20/h2-7,10,21H,8-9H2,1H3
InChIKeyLEVZAVBZJXYJKM-UHFFFAOYSA-N
XLogP4.42
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.24
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(5-bromo-2-methoxyphenyl)-1-(5-chloro-2-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3576181
3-(5-bromo-2-methoxyphenyl)-1-(3-bromophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3908094
3-(5-bromo-2-methoxyphenyl)-1-(4-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3249859
3-(2,4-difluorophenyl)-1-(2-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4235305
3-(3,5-dimethoxyphenyl)-1-(2-fluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4297368
1-(2-fluorophenyl)-3-(2-methylsulfanylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 5095792
3-(5-bromo-2-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole-1-carboxamide
CID 4018025
1-(2,4-difluorophenyl)-3-(2,3-dimethoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4596054
1-(2,4-dichlorophenyl)-3-(2-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3979622
1-(2-fluorophenyl)-3-(5-methylthiophen-2-yl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4998025
3-(3,4-dimethoxyphenyl)-1-(2-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3589046
3-(5-bromothiophen-2-yl)-1-(2-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3694070

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-methoxyphenyl)-1-(2-fluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The IUPAC name of 3-(5-bromo-2-methoxyphenyl)-1-(2-fluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole (CID 3486602) is 3-(5-bromo-2-methoxyphenyl)-1-(2-fluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole.
What is the SMILES notation for 3-(5-bromo-2-methoxyphenyl)-1-(2-fluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The canonical SMILES for 3-(5-bromo-2-methoxyphenyl)-1-(2-fluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole is COc1ccc(Br)cc1-c1nn(-c2ccccc2F)c2c1CCN2.
What is the InChIKey of 3-(5-bromo-2-methoxyphenyl)-1-(2-fluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The InChIKey is LEVZAVBZJXYJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrFN3O/c1-24-16-7-6-11(19)10-13(16)17-12-8-9-21-18(12)23(22-17)15-5-3-2-4-14(15)20/h2-7,10,21H,8-9H2,1H3.
What are the key properties of 3-(5-bromo-2-methoxyphenyl)-1-(2-fluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
3-(5-bromo-2-methoxyphenyl)-1-(2-fluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole has a molecular weight of 388.24 g/mol, XLogP of 4.42, 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-(2-fluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole is sourced from PubChem (CID 3486602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).