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

C19H24ClN7O3S — CID 146047400

IUPAC4-(4-chloro-2-methylsulfonylanilino)-2-methyl-6-[(6-methylpyridazin-3-yl)amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
SMILESCc1ccc(NC2CC(Nc3ccc(Cl)cc3S(C)(=O)=O)C3C(=O)N(C)NC3N2)nn1
InChIInChI=1S/C19H24ClN7O3S/c1-10-4-7-15(25-24-10)22-16-9-13(17-18(23-16)26-27(2)19(17)28)21-12-6-5-11(20)8-14(12)31(3,29)30/h4-8,13,16-18,21,23,26H,9H2,1-3H3,(H,22,25)
InChIKeyWOTBMDOGYXAQKQ-UHFFFAOYSA-N
MW465.97 g/mol
LogP0.97
Rot. Bonds5

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

4-(4-chloro-2-methylsulfonylanilino)-2-methyl-6-[(6-methylpyridazin-3-yl)amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one (PubChem CID 146047400) has the molecular formula C19H24ClN7O3S and a molecular weight of 465.97 g/mol. Its IUPAC name is 4-(4-chloro-2-methylsulfonylanilino)-2-methyl-6-[(6-methylpyridazin-3-yl)amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one.

Molecular Properties

Compound Name4-(4-chloro-2-methylsulfonylanilino)-2-methyl-6-[(6-methylpyridazin-3-yl)amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
PubChem CID146047400
Molecular FormulaC19H24ClN7O3S
Molecular Weight465.97 g/mol
Exact Mass465.13
IUPAC Name4-(4-chloro-2-methylsulfonylanilino)-2-methyl-6-[(6-methylpyridazin-3-yl)amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
SMILESCc1ccc(NC2CC(Nc3ccc(Cl)cc3S(C)(=O)=O)C3C(=O)N(C)NC3N2)nn1
InChIInChI=1S/C19H24ClN7O3S/c1-10-4-7-15(25-24-10)22-16-9-13(17-18(23-16)26-27(2)19(17)28)21-12-6-5-11(20)8-14(12)31(3,29)30/h4-8,13,16-18,21,23,26H,9H2,1-3H3,(H,22,25)
InChIKeyWOTBMDOGYXAQKQ-UHFFFAOYSA-N
XLogP0.97
TPSA128.35 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.97
LogP ≤ 50.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

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Launch Full Analysis

Related Compounds

4-(4-fluoro-2-methylsulfonylanilino)-2-methyl-6-[(6-methylpyridazin-3-yl)amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
CID 146047405
4-(4-chloro-2-methylsulfonylanilino)-2-methyl-6-[[5-methyl-6-(trifluoromethyl)-2-pyridinyl]amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
CID 146047411
4-(4-chloro-2-methylsulfonylanilino)-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
CID 146047412
2-methyl-6-[(6-methylpyridazin-3-yl)amino]-4-(2-methylsulfonylanilino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
CID 146047355
4-(4-chloro-2-methylsulfonylanilino)-6-[(2,6-dimethylpyrimidin-4-yl)amino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
CID 146047406
6-[[4-(4-chloro-2-methylsulfonylanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile
CID 146047408
4-(4-chloro-2-methylsulfonylanilino)-6-[(5,6-dimethylpyrazin-2-yl)amino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
CID 146047410
4-(4-chloro-2-methylsulfonylanilino)-2-methyl-6-[(6-methylpyridazin-3-yl)amino]-1H-pyrazolo[3,4-b]pyridin-3-one
CID 134438583
4-(4-chloro-2-methylsulfinylanilino)-2-methyl-6-[(6-methylpyridazin-3-yl)amino]-1H-pyrazolo[3,4-b]pyridin-3-one
CID 166647469

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-methylsulfonylanilino)-2-methyl-6-[(6-methylpyridazin-3-yl)amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one?
The IUPAC name of 4-(4-chloro-2-methylsulfonylanilino)-2-methyl-6-[(6-methylpyridazin-3-yl)amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one (CID 146047400) is 4-(4-chloro-2-methylsulfonylanilino)-2-methyl-6-[(6-methylpyridazin-3-yl)amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one.
What is the SMILES notation for 4-(4-chloro-2-methylsulfonylanilino)-2-methyl-6-[(6-methylpyridazin-3-yl)amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one?
The canonical SMILES for 4-(4-chloro-2-methylsulfonylanilino)-2-methyl-6-[(6-methylpyridazin-3-yl)amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one is Cc1ccc(NC2CC(Nc3ccc(Cl)cc3S(C)(=O)=O)C3C(=O)N(C)NC3N2)nn1.
What is the InChIKey of 4-(4-chloro-2-methylsulfonylanilino)-2-methyl-6-[(6-methylpyridazin-3-yl)amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one?
The InChIKey is WOTBMDOGYXAQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN7O3S/c1-10-4-7-15(25-24-10)22-16-9-13(17-18(23-16)26-27(2)19(17)28)21-12-6-5-11(20)8-14(12)31(3,29)30/h4-8,13,16-18,21,23,26H,9H2,1-3H3,(H,22,25).
What are the key properties of 4-(4-chloro-2-methylsulfonylanilino)-2-methyl-6-[(6-methylpyridazin-3-yl)amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one?
4-(4-chloro-2-methylsulfonylanilino)-2-methyl-6-[(6-methylpyridazin-3-yl)amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one has a molecular weight of 465.97 g/mol, XLogP of 0.97, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-methylsulfonylanilino)-2-methyl-6-[(6-methylpyridazin-3-yl)amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one is sourced from PubChem (CID 146047400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).