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

C14H16BrN3S — CID 4540798

IUPAC1-(3-bromophenyl)-3-(2-methylsulfanylethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
SMILESCSCCc1nn(-c2cccc(Br)c2)c2c1CCN2
InChIInChI=1S/C14H16BrN3S/c1-19-8-6-13-12-5-7-16-14(12)18(17-13)11-4-2-3-10(15)9-11/h2-4,9,16H,5-8H2,1H3
InChIKeyMCIAHGLZJFYVSB-UHFFFAOYSA-N
MW338.27 g/mol
LogP3.51
Rot. Bonds4

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

1-(3-bromophenyl)-3-(2-methylsulfanylethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole (PubChem CID 4540798) has the molecular formula C14H16BrN3S and a molecular weight of 338.27 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-(2-methylsulfanylethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-(2-methylsulfanylethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
PubChem CID4540798
Molecular FormulaC14H16BrN3S
Molecular Weight338.27 g/mol
Exact Mass337.02
IUPAC Name1-(3-bromophenyl)-3-(2-methylsulfanylethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
SMILESCSCCc1nn(-c2cccc(Br)c2)c2c1CCN2
InChIInChI=1S/C14H16BrN3S/c1-19-8-6-13-12-5-7-16-14(12)18(17-13)11-4-2-3-10(15)9-11/h2-4,9,16H,5-8H2,1H3
InChIKeyMCIAHGLZJFYVSB-UHFFFAOYSA-N
XLogP3.51
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.27
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3-(2-methylsulfanylethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole?
The IUPAC name of 1-(3-bromophenyl)-3-(2-methylsulfanylethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole (CID 4540798) is 1-(3-bromophenyl)-3-(2-methylsulfanylethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole.
What is the SMILES notation for 1-(3-bromophenyl)-3-(2-methylsulfanylethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole?
The canonical SMILES for 1-(3-bromophenyl)-3-(2-methylsulfanylethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole is CSCCc1nn(-c2cccc(Br)c2)c2c1CCN2.
What is the InChIKey of 1-(3-bromophenyl)-3-(2-methylsulfanylethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole?
The InChIKey is MCIAHGLZJFYVSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3S/c1-19-8-6-13-12-5-7-16-14(12)18(17-13)11-4-2-3-10(15)9-11/h2-4,9,16H,5-8H2,1H3.
What are the key properties of 1-(3-bromophenyl)-3-(2-methylsulfanylethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole?
1-(3-bromophenyl)-3-(2-methylsulfanylethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole has a molecular weight of 338.27 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-3-(2-methylsulfanylethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole is sourced from PubChem (CID 4540798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).