2-benzyl-6-(4-fluorophenyl)sulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one

C19H18FN3O3S — CID 67376012

IUPAC2-benzyl-6-(4-fluorophenyl)sulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one
SMILESO=c1c2c([nH]n1Cc1ccccc1)CN(S(=O)(=O)c1ccc(F)cc1)CC2
InChIInChI=1S/C19H18FN3O3S/c20-15-6-8-16(9-7-15)27(25,26)22-11-10-17-18(13-22)21-23(19(17)24)12-14-4-2-1-3-5-14/h1-9,21H,10-13H2
InChIKeyIMCUFDDOLALXDR-UHFFFAOYSA-N
MW387.44 g/mol
LogP2.11
Rot. Bonds4

About 2-benzyl-6-(4-fluorophenyl)sulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one

2-benzyl-6-(4-fluorophenyl)sulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one (PubChem CID 67376012) has the molecular formula C19H18FN3O3S and a molecular weight of 387.44 g/mol. Its IUPAC name is 2-benzyl-6-(4-fluorophenyl)sulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one.

Molecular Properties

Compound Name2-benzyl-6-(4-fluorophenyl)sulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one
PubChem CID67376012
Molecular FormulaC19H18FN3O3S
Molecular Weight387.44 g/mol
Exact Mass387.11
IUPAC Name2-benzyl-6-(4-fluorophenyl)sulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one
SMILESO=c1c2c([nH]n1Cc1ccccc1)CN(S(=O)(=O)c1ccc(F)cc1)CC2
InChIInChI=1S/C19H18FN3O3S/c20-15-6-8-16(9-7-15)27(25,26)22-11-10-17-18(13-22)21-23(19(17)24)12-14-4-2-1-3-5-14/h1-9,21H,10-13H2
InChIKeyIMCUFDDOLALXDR-UHFFFAOYSA-N
XLogP2.11
TPSA75.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-6-(4-fluorophenyl)sulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one?
The IUPAC name of 2-benzyl-6-(4-fluorophenyl)sulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one (CID 67376012) is 2-benzyl-6-(4-fluorophenyl)sulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one.
What is the SMILES notation for 2-benzyl-6-(4-fluorophenyl)sulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one?
The canonical SMILES for 2-benzyl-6-(4-fluorophenyl)sulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one is O=c1c2c([nH]n1Cc1ccccc1)CN(S(=O)(=O)c1ccc(F)cc1)CC2.
What is the InChIKey of 2-benzyl-6-(4-fluorophenyl)sulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one?
The InChIKey is IMCUFDDOLALXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O3S/c20-15-6-8-16(9-7-15)27(25,26)22-11-10-17-18(13-22)21-23(19(17)24)12-14-4-2-1-3-5-14/h1-9,21H,10-13H2.
What are the key properties of 2-benzyl-6-(4-fluorophenyl)sulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one?
2-benzyl-6-(4-fluorophenyl)sulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one has a molecular weight of 387.44 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-6-(4-fluorophenyl)sulfonyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 67376012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).