3-[(2-benzyl-3-oxo-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl)sulfonyl]benzonitrile

C20H18N4O3S — CID 67372797

IUPAC3-[(2-benzyl-3-oxo-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl)sulfonyl]benzonitrile
SMILESN#Cc1cccc(S(=O)(=O)N2CCc3c([nH]n(Cc4ccccc4)c3=O)C2)c1
InChIInChI=1S/C20H18N4O3S/c21-12-16-7-4-8-17(11-16)28(26,27)23-10-9-18-19(14-23)22-24(20(18)25)13-15-5-2-1-3-6-15/h1-8,11,22H,9-10,13-14H2
InChIKeyIVJJJCYHNQLKNU-UHFFFAOYSA-N
MW394.46 g/mol
LogP1.84
Rot. Bonds4

About 3-[(2-benzyl-3-oxo-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl)sulfonyl]benzonitrile

3-[(2-benzyl-3-oxo-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl)sulfonyl]benzonitrile (PubChem CID 67372797) has the molecular formula C20H18N4O3S and a molecular weight of 394.46 g/mol. Its IUPAC name is 3-[(2-benzyl-3-oxo-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl)sulfonyl]benzonitrile.

Molecular Properties

Compound Name3-[(2-benzyl-3-oxo-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl)sulfonyl]benzonitrile
PubChem CID67372797
Molecular FormulaC20H18N4O3S
Molecular Weight394.46 g/mol
Exact Mass394.11
IUPAC Name3-[(2-benzyl-3-oxo-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl)sulfonyl]benzonitrile
SMILESN#Cc1cccc(S(=O)(=O)N2CCc3c([nH]n(Cc4ccccc4)c3=O)C2)c1
InChIInChI=1S/C20H18N4O3S/c21-12-16-7-4-8-17(11-16)28(26,27)23-10-9-18-19(14-23)22-24(20(18)25)13-15-5-2-1-3-6-15/h1-8,11,22H,9-10,13-14H2
InChIKeyIVJJJCYHNQLKNU-UHFFFAOYSA-N
XLogP1.84
TPSA98.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-benzyl-3-oxo-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl)sulfonyl]benzonitrile?
The IUPAC name of 3-[(2-benzyl-3-oxo-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl)sulfonyl]benzonitrile (CID 67372797) is 3-[(2-benzyl-3-oxo-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl)sulfonyl]benzonitrile.
What is the SMILES notation for 3-[(2-benzyl-3-oxo-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl)sulfonyl]benzonitrile?
The canonical SMILES for 3-[(2-benzyl-3-oxo-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl)sulfonyl]benzonitrile is N#Cc1cccc(S(=O)(=O)N2CCc3c([nH]n(Cc4ccccc4)c3=O)C2)c1.
What is the InChIKey of 3-[(2-benzyl-3-oxo-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl)sulfonyl]benzonitrile?
The InChIKey is IVJJJCYHNQLKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3S/c21-12-16-7-4-8-17(11-16)28(26,27)23-10-9-18-19(14-23)22-24(20(18)25)13-15-5-2-1-3-6-15/h1-8,11,22H,9-10,13-14H2.
What are the key properties of 3-[(2-benzyl-3-oxo-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl)sulfonyl]benzonitrile?
3-[(2-benzyl-3-oxo-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl)sulfonyl]benzonitrile has a molecular weight of 394.46 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-benzyl-3-oxo-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl)sulfonyl]benzonitrile is sourced from PubChem (CID 67372797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).