5-[methyl-[(3-methylsulfonylphenyl)methyl]amino]-2-pyridin-2-yl-4,5,6,7-tetrahydro-1H-indazol-3-one

C21H24N4O3S — CID 164909652

IUPAC5-[methyl-[(3-methylsulfonylphenyl)methyl]amino]-2-pyridin-2-yl-4,5,6,7-tetrahydro-1H-indazol-3-one
SMILESCN(Cc1cccc(S(C)(=O)=O)c1)C1CCc2[nH]n(-c3ccccn3)c(=O)c2C1
InChIInChI=1S/C21H24N4O3S/c1-24(14-15-6-5-7-17(12-15)29(2,27)28)16-9-10-19-18(13-16)21(26)25(23-19)20-8-3-4-11-22-20/h3-8,11-12,16,23H,9-10,13-14H2,1-2H3
InChIKeyHGVVEWDPLAHCLE-UHFFFAOYSA-N
MW412.52 g/mol
LogP1.95
Rot. Bonds5

About 5-[methyl-[(3-methylsulfonylphenyl)methyl]amino]-2-pyridin-2-yl-4,5,6,7-tetrahydro-1H-indazol-3-one

5-[methyl-[(3-methylsulfonylphenyl)methyl]amino]-2-pyridin-2-yl-4,5,6,7-tetrahydro-1H-indazol-3-one (PubChem CID 164909652) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is 5-[methyl-[(3-methylsulfonylphenyl)methyl]amino]-2-pyridin-2-yl-4,5,6,7-tetrahydro-1H-indazol-3-one.

Molecular Properties

Compound Name5-[methyl-[(3-methylsulfonylphenyl)methyl]amino]-2-pyridin-2-yl-4,5,6,7-tetrahydro-1H-indazol-3-one
PubChem CID164909652
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC Name5-[methyl-[(3-methylsulfonylphenyl)methyl]amino]-2-pyridin-2-yl-4,5,6,7-tetrahydro-1H-indazol-3-one
SMILESCN(Cc1cccc(S(C)(=O)=O)c1)C1CCc2[nH]n(-c3ccccn3)c(=O)c2C1
InChIInChI=1S/C21H24N4O3S/c1-24(14-15-6-5-7-17(12-15)29(2,27)28)16-9-10-19-18(13-16)21(26)25(23-19)20-8-3-4-11-22-20/h3-8,11-12,16,23H,9-10,13-14H2,1-2H3
InChIKeyHGVVEWDPLAHCLE-UHFFFAOYSA-N
XLogP1.95
TPSA88.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[methyl-[(3-methylsulfonylphenyl)methyl]amino]-2-pyridin-2-yl-4,5,6,7-tetrahydro-1H-indazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[methyl-[(3-methylsulfonylphenyl)methyl]amino]-2-pyridin-2-yl-4,5,6,7-tetrahydro-1H-indazol-3-one?
The IUPAC name of 5-[methyl-[(3-methylsulfonylphenyl)methyl]amino]-2-pyridin-2-yl-4,5,6,7-tetrahydro-1H-indazol-3-one (CID 164909652) is 5-[methyl-[(3-methylsulfonylphenyl)methyl]amino]-2-pyridin-2-yl-4,5,6,7-tetrahydro-1H-indazol-3-one.
What is the SMILES notation for 5-[methyl-[(3-methylsulfonylphenyl)methyl]amino]-2-pyridin-2-yl-4,5,6,7-tetrahydro-1H-indazol-3-one?
The canonical SMILES for 5-[methyl-[(3-methylsulfonylphenyl)methyl]amino]-2-pyridin-2-yl-4,5,6,7-tetrahydro-1H-indazol-3-one is CN(Cc1cccc(S(C)(=O)=O)c1)C1CCc2[nH]n(-c3ccccn3)c(=O)c2C1.
What is the InChIKey of 5-[methyl-[(3-methylsulfonylphenyl)methyl]amino]-2-pyridin-2-yl-4,5,6,7-tetrahydro-1H-indazol-3-one?
The InChIKey is HGVVEWDPLAHCLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-24(14-15-6-5-7-17(12-15)29(2,27)28)16-9-10-19-18(13-16)21(26)25(23-19)20-8-3-4-11-22-20/h3-8,11-12,16,23H,9-10,13-14H2,1-2H3.
What are the key properties of 5-[methyl-[(3-methylsulfonylphenyl)methyl]amino]-2-pyridin-2-yl-4,5,6,7-tetrahydro-1H-indazol-3-one?
5-[methyl-[(3-methylsulfonylphenyl)methyl]amino]-2-pyridin-2-yl-4,5,6,7-tetrahydro-1H-indazol-3-one has a molecular weight of 412.52 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[methyl-[(3-methylsulfonylphenyl)methyl]amino]-2-pyridin-2-yl-4,5,6,7-tetrahydro-1H-indazol-3-one is sourced from PubChem (CID 164909652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).