(4S)-3-methyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-(3-propoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

C22H23N7O2 — CID 136758440

IUPAC(4S)-3-methyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-(3-propoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCCCOc1cccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2ccc3nnc(C)n3n2)c1
InChIInChI=1S/C22H23N7O2/c1-4-10-31-16-7-5-6-15(11-16)17-12-20(30)23-22-21(17)13(2)26-29(22)19-9-8-18-25-24-14(3)28(18)27-19/h5-9,11,17H,4,10,12H2,1-3H3,(H,23,30)/t17-/m0/s1
InChIKeyALMICZLFEURAKS-KRWDZBQOSA-N
MW417.47 g/mol
LogP3.19
Rot. Bonds5

About (4S)-3-methyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-(3-propoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

(4S)-3-methyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-(3-propoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 136758440) has the molecular formula C22H23N7O2 and a molecular weight of 417.47 g/mol. Its IUPAC name is (4S)-3-methyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-(3-propoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name(4S)-3-methyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-(3-propoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID136758440
Molecular FormulaC22H23N7O2
Molecular Weight417.47 g/mol
Exact Mass417.19
IUPAC Name(4S)-3-methyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-(3-propoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCCCOc1cccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2ccc3nnc(C)n3n2)c1
InChIInChI=1S/C22H23N7O2/c1-4-10-31-16-7-5-6-15(11-16)17-12-20(30)23-22-21(17)13(2)26-29(22)19-9-8-18-25-24-14(3)28(18)27-19/h5-9,11,17H,4,10,12H2,1-3H3,(H,23,30)/t17-/m0/s1
InChIKeyALMICZLFEURAKS-KRWDZBQOSA-N
XLogP3.19
TPSA99.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (4S)-3-methyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-(3-propoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one with MolForge

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Related Compounds

(4S)-3-methyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-(3-prop-2-enoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136758442
2-[3-[3-methyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]phenoxy]acetamide
CID 135876821
(4S)-3-methyl-4-(3-methylphenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136909653
3-methyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135658804
(4S)-4-(3,4-dimethylphenyl)-3-methyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136758438
3-methyl-4-[4-[(2-methylphenyl)methoxy]phenyl]-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135964850
(4S)-4-(4-fluorophenyl)-3-methyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136758418
4-(3-hydroxy-4-methoxyphenyl)-3-methyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135658544
(4S)-3-methyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-(3,4,5-trimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136888141
(4S)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-3-methyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136909723
(4S)-4-(3-methoxy-4-prop-2-enoxyphenyl)-3-methyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136758406
(4S)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-(4-propoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136758320

Frequently Asked Questions

What is the IUPAC name of (4S)-3-methyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-(3-propoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of (4S)-3-methyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-(3-propoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 136758440) is (4S)-3-methyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-(3-propoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for (4S)-3-methyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-(3-propoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for (4S)-3-methyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-(3-propoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is CCCOc1cccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2ccc3nnc(C)n3n2)c1.
What is the InChIKey of (4S)-3-methyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-(3-propoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is ALMICZLFEURAKS-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H23N7O2/c1-4-10-31-16-7-5-6-15(11-16)17-12-20(30)23-22-21(17)13(2)26-29(22)19-9-8-18-25-24-14(3)28(18)27-19/h5-9,11,17H,4,10,12H2,1-3H3,(H,23,30)/t17-/m0/s1.
What are the key properties of (4S)-3-methyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-(3-propoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
(4S)-3-methyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-(3-propoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 417.47 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-methyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-(3-propoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 136758440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).