2-benzyl-5-methylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one

C14H17N3O3S — CID 53358624

IUPAC2-benzyl-5-methylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one
SMILESCS(=O)(=O)N1CCc2[nH]n(Cc3ccccc3)c(=O)c2C1
InChIInChI=1S/C14H17N3O3S/c1-21(19,20)16-8-7-13-12(10-16)14(18)17(15-13)9-11-5-3-2-4-6-11/h2-6,15H,7-10H2,1H3
InChIKeyUYDCAQTZYYBNMQ-UHFFFAOYSA-N
MW307.37 g/mol
LogP0.54
Rot. Bonds3

About 2-benzyl-5-methylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one

2-benzyl-5-methylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one (PubChem CID 53358624) has the molecular formula C14H17N3O3S and a molecular weight of 307.37 g/mol. Its IUPAC name is 2-benzyl-5-methylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one.

Molecular Properties

Compound Name2-benzyl-5-methylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one
PubChem CID53358624
Molecular FormulaC14H17N3O3S
Molecular Weight307.37 g/mol
Exact Mass307.10
IUPAC Name2-benzyl-5-methylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one
SMILESCS(=O)(=O)N1CCc2[nH]n(Cc3ccccc3)c(=O)c2C1
InChIInChI=1S/C14H17N3O3S/c1-21(19,20)16-8-7-13-12(10-16)14(18)17(15-13)9-11-5-3-2-4-6-11/h2-6,15H,7-10H2,1H3
InChIKeyUYDCAQTZYYBNMQ-UHFFFAOYSA-N
XLogP0.54
TPSA75.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-benzyl-4,5,6,7-tetrahydro-2H-indazol-3-ol
CID 24215064
N'-ethyl-2-(4-fluorophenyl)-N-methyl-N'-methylsulfonyl-5-oxo-1H-pyrazolo[1,5-a]pyridine-3-carbohydrazide
CID 123163017
2-(1-phenylethyl)-4,5,6,7-tetrahydro-1H-indazol-3-one
CID 13607413
2-benzyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-one
CID 22557119
4,5-dimethyl-2-[(4-methylphenyl)methyl]-1H-pyrazol-3-one
CID 22769181
2-Benzyl-3-oxo-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid
CID 22988008
5-Benzyl-1,2,4,5,6,7-hexahydropyrazolo[4,3-C]pyridin-3-one
CID 49759219
2,5-Dibenzyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one
CID 53357547
5-Benzyl-2-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one
CID 53357551
5-Methylsulfonyl-2-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one
CID 53358168
Tert-butyl 2-benzyl-3-oxo-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 53758663
(2-benzyl-3-oxo-1H-pyrazol-5-yl)methanesulfonic acid
CID 54008981

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-methylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one?
The IUPAC name of 2-benzyl-5-methylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one (CID 53358624) is 2-benzyl-5-methylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one.
What is the SMILES notation for 2-benzyl-5-methylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one?
The canonical SMILES for 2-benzyl-5-methylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one is CS(=O)(=O)N1CCc2[nH]n(Cc3ccccc3)c(=O)c2C1.
What is the InChIKey of 2-benzyl-5-methylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one?
The InChIKey is UYDCAQTZYYBNMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-21(19,20)16-8-7-13-12(10-16)14(18)17(15-13)9-11-5-3-2-4-6-11/h2-6,15H,7-10H2,1H3.
What are the key properties of 2-benzyl-5-methylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one?
2-benzyl-5-methylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one has a molecular weight of 307.37 g/mol, XLogP of 0.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-methylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one is sourced from PubChem (CID 53358624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).