2-methyl-6-[(1-methylpyrazol-3-yl)amino]-4-(2-methylsulfonylanilino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one

C18H25N7O3S — CID 146047383

IUPAC2-methyl-6-[(1-methylpyrazol-3-yl)amino]-4-(2-methylsulfonylanilino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
SMILESCN1NC2NC(Nc3ccn(C)n3)CC(Nc3ccccc3S(C)(=O)=O)C2C1=O
InChIInChI=1S/C18H25N7O3S/c1-24-9-8-14(22-24)20-15-10-12(16-17(21-15)23-25(2)18(16)26)19-11-6-4-5-7-13(11)29(3,27)28/h4-9,12,15-17,19,21,23H,10H2,1-3H3,(H,20,22)
InChIKeyRHCADTAJOXNBMY-UHFFFAOYSA-N
MW419.51 g/mol
LogP-0.05
Rot. Bonds5

About 2-methyl-6-[(1-methylpyrazol-3-yl)amino]-4-(2-methylsulfonylanilino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one

2-methyl-6-[(1-methylpyrazol-3-yl)amino]-4-(2-methylsulfonylanilino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one (PubChem CID 146047383) has the molecular formula C18H25N7O3S and a molecular weight of 419.51 g/mol. Its IUPAC name is 2-methyl-6-[(1-methylpyrazol-3-yl)amino]-4-(2-methylsulfonylanilino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one.

Molecular Properties

Compound Name2-methyl-6-[(1-methylpyrazol-3-yl)amino]-4-(2-methylsulfonylanilino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
PubChem CID146047383
Molecular FormulaC18H25N7O3S
Molecular Weight419.51 g/mol
Exact Mass419.17
IUPAC Name2-methyl-6-[(1-methylpyrazol-3-yl)amino]-4-(2-methylsulfonylanilino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
SMILESCN1NC2NC(Nc3ccn(C)n3)CC(Nc3ccccc3S(C)(=O)=O)C2C1=O
InChIInChI=1S/C18H25N7O3S/c1-24-9-8-14(22-24)20-15-10-12(16-17(21-15)23-25(2)18(16)26)19-11-6-4-5-7-13(11)29(3,27)28/h4-9,12,15-17,19,21,23H,10H2,1-3H3,(H,20,22)
InChIKeyRHCADTAJOXNBMY-UHFFFAOYSA-N
XLogP-0.05
TPSA120.39 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 5-0.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[(1-methylpyrazol-3-yl)amino]-4-(2-methylsulfonylanilino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one?
The IUPAC name of 2-methyl-6-[(1-methylpyrazol-3-yl)amino]-4-(2-methylsulfonylanilino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one (CID 146047383) is 2-methyl-6-[(1-methylpyrazol-3-yl)amino]-4-(2-methylsulfonylanilino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one.
What is the SMILES notation for 2-methyl-6-[(1-methylpyrazol-3-yl)amino]-4-(2-methylsulfonylanilino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one?
The canonical SMILES for 2-methyl-6-[(1-methylpyrazol-3-yl)amino]-4-(2-methylsulfonylanilino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one is CN1NC2NC(Nc3ccn(C)n3)CC(Nc3ccccc3S(C)(=O)=O)C2C1=O.
What is the InChIKey of 2-methyl-6-[(1-methylpyrazol-3-yl)amino]-4-(2-methylsulfonylanilino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one?
The InChIKey is RHCADTAJOXNBMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N7O3S/c1-24-9-8-14(22-24)20-15-10-12(16-17(21-15)23-25(2)18(16)26)19-11-6-4-5-7-13(11)29(3,27)28/h4-9,12,15-17,19,21,23H,10H2,1-3H3,(H,20,22).
What are the key properties of 2-methyl-6-[(1-methylpyrazol-3-yl)amino]-4-(2-methylsulfonylanilino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one?
2-methyl-6-[(1-methylpyrazol-3-yl)amino]-4-(2-methylsulfonylanilino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one has a molecular weight of 419.51 g/mol, XLogP of -0.05, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[(1-methylpyrazol-3-yl)amino]-4-(2-methylsulfonylanilino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one is sourced from PubChem (CID 146047383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).