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

C18H16BrN3S — CID 3664992

IUPAC1-(2-bromophenyl)-3-(2-methylsulfanylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
SMILESCSc1ccccc1-c1nn(-c2ccccc2Br)c2c1CCN2
InChIInChI=1S/C18H16BrN3S/c1-23-16-9-5-2-6-12(16)17-13-10-11-20-18(13)22(21-17)15-8-4-3-7-14(15)19/h2-9,20H,10-11H2,1H3
InChIKeySEXXIQKQVRVDSU-UHFFFAOYSA-N
MW386.32 g/mol
LogP4.99
Rot. Bonds3

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

1-(2-bromophenyl)-3-(2-methylsulfanylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole (PubChem CID 3664992) has the molecular formula C18H16BrN3S and a molecular weight of 386.32 g/mol. Its IUPAC name is 1-(2-bromophenyl)-3-(2-methylsulfanylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole.

Molecular Properties

Compound Name1-(2-bromophenyl)-3-(2-methylsulfanylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
PubChem CID3664992
Molecular FormulaC18H16BrN3S
Molecular Weight386.32 g/mol
Exact Mass385.02
IUPAC Name1-(2-bromophenyl)-3-(2-methylsulfanylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
SMILESCSc1ccccc1-c1nn(-c2ccccc2Br)c2c1CCN2
InChIInChI=1S/C18H16BrN3S/c1-23-16-9-5-2-6-12(16)17-13-10-11-20-18(13)22(21-17)15-8-4-3-7-14(15)19/h2-9,20H,10-11H2,1H3
InChIKeySEXXIQKQVRVDSU-UHFFFAOYSA-N
XLogP4.99
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.32
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-fluorophenyl)-3-(2-methylsulfanylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 5095792
1-(2,3-dimethylphenyl)-3-(2-methylsulfanylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3943548
1-(4-chloro-2-methylphenyl)-3-(2-methylsulfanylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4556209
1-(2-methoxyphenyl)-3-(2-methylsulfanylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4538474
1-(2-methyl-5-nitrophenyl)-3-(2-methylsulfanylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3943702
3-(2-bromophenyl)-1-(3-chloro-2-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3427853
1-(3-chloro-4-methylphenyl)-3-(2-methylsulfanylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 5008999
1-(2-ethoxyphenyl)-3-(2-methylsulfanylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 5146025
1-(2-bromophenyl)-3-(5-bromo-3-pyridinyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3665272
3-(2-bromophenyl)-1-(2,4-dimethylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4296912
1-(2-bromophenyl)-3-(2,3-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4040441
1-(2-bromophenyl)-3-[2-chloro-5-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4013665

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-3-(2-methylsulfanylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The IUPAC name of 1-(2-bromophenyl)-3-(2-methylsulfanylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole (CID 3664992) is 1-(2-bromophenyl)-3-(2-methylsulfanylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole.
What is the SMILES notation for 1-(2-bromophenyl)-3-(2-methylsulfanylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The canonical SMILES for 1-(2-bromophenyl)-3-(2-methylsulfanylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole is CSc1ccccc1-c1nn(-c2ccccc2Br)c2c1CCN2.
What is the InChIKey of 1-(2-bromophenyl)-3-(2-methylsulfanylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The InChIKey is SEXXIQKQVRVDSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3S/c1-23-16-9-5-2-6-12(16)17-13-10-11-20-18(13)22(21-17)15-8-4-3-7-14(15)19/h2-9,20H,10-11H2,1H3.
What are the key properties of 1-(2-bromophenyl)-3-(2-methylsulfanylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
1-(2-bromophenyl)-3-(2-methylsulfanylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole has a molecular weight of 386.32 g/mol, XLogP of 4.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-3-(2-methylsulfanylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole is sourced from PubChem (CID 3664992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).