4-[(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]benzonitrile

C20H15N5S — CID 665854

IUPAC4-[(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]benzonitrile
SMILESN#Cc1ccc(CSc2ncnc3c2cnn3Cc2ccccc2)cc1
InChIInChI=1S/C20H15N5S/c21-10-15-6-8-17(9-7-15)13-26-20-18-11-24-25(19(18)22-14-23-20)12-16-4-2-1-3-5-16/h1-9,11,14H,12-13H2
InChIKeyXSEDIJKYOGAYTG-UHFFFAOYSA-N
MW357.44 g/mol
LogP4.04
Rot. Bonds5

About 4-[(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]benzonitrile

4-[(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]benzonitrile (PubChem CID 665854) has the molecular formula C20H15N5S and a molecular weight of 357.44 g/mol. Its IUPAC name is 4-[(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]benzonitrile
PubChem CID665854
Molecular FormulaC20H15N5S
Molecular Weight357.44 g/mol
Exact Mass357.10
IUPAC Name4-[(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]benzonitrile
SMILESN#Cc1ccc(CSc2ncnc3c2cnn3Cc2ccccc2)cc1
InChIInChI=1S/C20H15N5S/c21-10-15-6-8-17(9-7-15)13-26-20-18-11-24-25(19(18)22-14-23-20)12-16-4-2-1-3-5-16/h1-9,11,14H,12-13H2
InChIKeyXSEDIJKYOGAYTG-UHFFFAOYSA-N
XLogP4.04
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]benzonitrile?
The IUPAC name of 4-[(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]benzonitrile (CID 665854) is 4-[(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]benzonitrile.
What is the SMILES notation for 4-[(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]benzonitrile?
The canonical SMILES for 4-[(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]benzonitrile is N#Cc1ccc(CSc2ncnc3c2cnn3Cc2ccccc2)cc1.
What is the InChIKey of 4-[(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]benzonitrile?
The InChIKey is XSEDIJKYOGAYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5S/c21-10-15-6-8-17(9-7-15)13-26-20-18-11-24-25(19(18)22-14-23-20)12-16-4-2-1-3-5-16/h1-9,11,14H,12-13H2.
What are the key properties of 4-[(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]benzonitrile?
4-[(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]benzonitrile has a molecular weight of 357.44 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]benzonitrile is sourced from PubChem (CID 665854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).