2-[3-(methylsulfanylmethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazol-1-yl]benzonitrile

C14H14N4S — CID 3920450

IUPAC2-[3-(methylsulfanylmethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazol-1-yl]benzonitrile
SMILESCSCc1nn(-c2ccccc2C#N)c2c1CCN2
InChIInChI=1S/C14H14N4S/c1-19-9-12-11-6-7-16-14(11)18(17-12)13-5-3-2-4-10(13)8-15/h2-5,16H,6-7,9H2,1H3
InChIKeyMKZZBVWJJITGBL-UHFFFAOYSA-N
MW270.36 g/mol
LogP2.57
Rot. Bonds3

About 2-[3-(methylsulfanylmethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazol-1-yl]benzonitrile

2-[3-(methylsulfanylmethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazol-1-yl]benzonitrile (PubChem CID 3920450) has the molecular formula C14H14N4S and a molecular weight of 270.36 g/mol. Its IUPAC name is 2-[3-(methylsulfanylmethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[3-(methylsulfanylmethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazol-1-yl]benzonitrile
PubChem CID3920450
Molecular FormulaC14H14N4S
Molecular Weight270.36 g/mol
Exact Mass270.09
IUPAC Name2-[3-(methylsulfanylmethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazol-1-yl]benzonitrile
SMILESCSCc1nn(-c2ccccc2C#N)c2c1CCN2
InChIInChI=1S/C14H14N4S/c1-19-9-12-11-6-7-16-14(11)18(17-12)13-5-3-2-4-10(13)8-15/h2-5,16H,6-7,9H2,1H3
InChIKeyMKZZBVWJJITGBL-UHFFFAOYSA-N
XLogP2.57
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.36
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(methylsulfanylmethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazol-1-yl]benzonitrile?
The IUPAC name of 2-[3-(methylsulfanylmethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazol-1-yl]benzonitrile (CID 3920450) is 2-[3-(methylsulfanylmethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazol-1-yl]benzonitrile.
What is the SMILES notation for 2-[3-(methylsulfanylmethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazol-1-yl]benzonitrile?
The canonical SMILES for 2-[3-(methylsulfanylmethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazol-1-yl]benzonitrile is CSCc1nn(-c2ccccc2C#N)c2c1CCN2.
What is the InChIKey of 2-[3-(methylsulfanylmethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazol-1-yl]benzonitrile?
The InChIKey is MKZZBVWJJITGBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4S/c1-19-9-12-11-6-7-16-14(11)18(17-12)13-5-3-2-4-10(13)8-15/h2-5,16H,6-7,9H2,1H3.
What are the key properties of 2-[3-(methylsulfanylmethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazol-1-yl]benzonitrile?
2-[3-(methylsulfanylmethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazol-1-yl]benzonitrile has a molecular weight of 270.36 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(methylsulfanylmethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 3920450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).