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

C14H17N3S — CID 3561251

IUPAC1-(2-methylphenyl)-3-(methylsulfanylmethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
SMILESCSCc1nn(-c2ccccc2C)c2c1CCN2
InChIInChI=1S/C14H17N3S/c1-10-5-3-4-6-13(10)17-14-11(7-8-15-14)12(16-17)9-18-2/h3-6,15H,7-9H2,1-2H3
InChIKeyDGJQSVGAYKMMIM-UHFFFAOYSA-N
MW259.38 g/mol
LogP3.01
Rot. Bonds3

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

1-(2-methylphenyl)-3-(methylsulfanylmethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole (PubChem CID 3561251) has the molecular formula C14H17N3S and a molecular weight of 259.38 g/mol. Its IUPAC name is 1-(2-methylphenyl)-3-(methylsulfanylmethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole.

Molecular Properties

Compound Name1-(2-methylphenyl)-3-(methylsulfanylmethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
PubChem CID3561251
Molecular FormulaC14H17N3S
Molecular Weight259.38 g/mol
Exact Mass259.11
IUPAC Name1-(2-methylphenyl)-3-(methylsulfanylmethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
SMILESCSCc1nn(-c2ccccc2C)c2c1CCN2
InChIInChI=1S/C14H17N3S/c1-10-5-3-4-6-13(10)17-14-11(7-8-15-14)12(16-17)9-18-2/h3-6,15H,7-9H2,1-2H3
InChIKeyDGJQSVGAYKMMIM-UHFFFAOYSA-N
XLogP3.01
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.38
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-3-(methylsulfanylmethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole?
The IUPAC name of 1-(2-methylphenyl)-3-(methylsulfanylmethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole (CID 3561251) is 1-(2-methylphenyl)-3-(methylsulfanylmethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole.
What is the SMILES notation for 1-(2-methylphenyl)-3-(methylsulfanylmethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole?
The canonical SMILES for 1-(2-methylphenyl)-3-(methylsulfanylmethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole is CSCc1nn(-c2ccccc2C)c2c1CCN2.
What is the InChIKey of 1-(2-methylphenyl)-3-(methylsulfanylmethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole?
The InChIKey is DGJQSVGAYKMMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3S/c1-10-5-3-4-6-13(10)17-14-11(7-8-15-14)12(16-17)9-18-2/h3-6,15H,7-9H2,1-2H3.
What are the key properties of 1-(2-methylphenyl)-3-(methylsulfanylmethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole?
1-(2-methylphenyl)-3-(methylsulfanylmethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole has a molecular weight of 259.38 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-3-(methylsulfanylmethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole is sourced from PubChem (CID 3561251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).