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

C18H16BrN3 — CID 3890230

IUPAC1-(3-bromophenyl)-3-(2-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
SMILESCc1ccccc1-c1nn(-c2cccc(Br)c2)c2c1CCN2
InChIInChI=1S/C18H16BrN3/c1-12-5-2-3-8-15(12)17-16-9-10-20-18(16)22(21-17)14-7-4-6-13(19)11-14/h2-8,11,20H,9-10H2,1H3
InChIKeyZCSSTGLUBACAKR-UHFFFAOYSA-N
MW354.25 g/mol
LogP4.58
Rot. Bonds2

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

1-(3-bromophenyl)-3-(2-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole (PubChem CID 3890230) has the molecular formula C18H16BrN3 and a molecular weight of 354.25 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-(2-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-(2-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
PubChem CID3890230
Molecular FormulaC18H16BrN3
Molecular Weight354.25 g/mol
Exact Mass353.05
IUPAC Name1-(3-bromophenyl)-3-(2-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
SMILESCc1ccccc1-c1nn(-c2cccc(Br)c2)c2c1CCN2
InChIInChI=1S/C18H16BrN3/c1-12-5-2-3-8-15(12)17-16-9-10-20-18(16)22(21-17)14-7-4-6-13(19)11-14/h2-8,11,20H,9-10H2,1H3
InChIKeyZCSSTGLUBACAKR-UHFFFAOYSA-N
XLogP4.58
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.25
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-bromophenyl)-3-[2-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4006414
1-(3,5-dichlorophenyl)-3-(2-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4593234
3-(5-bromo-2-methoxyphenyl)-1-(3-bromophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3908094
1-(3-bromophenyl)-3-(2-chloro-4-fluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 5027276
3-(2-fluorophenyl)-1-(3-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3989298
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-(2-bromophenyl)-1-(2,4-dimethylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4296912
1-(3-bromophenyl)-3-(2,6-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3316179
3-(3-bromophenyl)-1-(4-bromophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4216565
1-(3-bromophenyl)-3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4263647
3-(2-bromophenyl)-1-(4-chlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4666311

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3-(2-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The IUPAC name of 1-(3-bromophenyl)-3-(2-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole (CID 3890230) is 1-(3-bromophenyl)-3-(2-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole.
What is the SMILES notation for 1-(3-bromophenyl)-3-(2-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The canonical SMILES for 1-(3-bromophenyl)-3-(2-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole is Cc1ccccc1-c1nn(-c2cccc(Br)c2)c2c1CCN2.
What is the InChIKey of 1-(3-bromophenyl)-3-(2-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The InChIKey is ZCSSTGLUBACAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3/c1-12-5-2-3-8-15(12)17-16-9-10-20-18(16)22(21-17)14-7-4-6-13(19)11-14/h2-8,11,20H,9-10H2,1H3.
What are the key properties of 1-(3-bromophenyl)-3-(2-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
1-(3-bromophenyl)-3-(2-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole has a molecular weight of 354.25 g/mol, XLogP of 4.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-3-(2-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole is sourced from PubChem (CID 3890230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).