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

C21H21N7O4 — CID 136792890

IUPAC(4S)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-(2,4,5-trimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCOc1cc(OC)c([C@H]2CC(=O)Nc3c2cnn3-c2ccc3nnc(C)n3n2)cc1OC
InChIInChI=1S/C21H21N7O4/c1-11-24-25-18-5-6-19(26-27(11)18)28-21-14(10-22-28)12(8-20(29)23-21)13-7-16(31-3)17(32-4)9-15(13)30-2/h5-7,9-10,12H,8H2,1-4H3,(H,23,29)/t12-/m1/s1
InChIKeyPNSGFVYFFIGHTA-GFCCVEGCSA-N
MW435.44 g/mol
LogP2.12
Rot. Bonds5

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

(4S)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-(2,4,5-trimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 136792890) has the molecular formula C21H21N7O4 and a molecular weight of 435.44 g/mol. Its IUPAC name is (4S)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-(2,4,5-trimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name(4S)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-(2,4,5-trimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID136792890
Molecular FormulaC21H21N7O4
Molecular Weight435.44 g/mol
Exact Mass435.17
IUPAC Name(4S)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-(2,4,5-trimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCOc1cc(OC)c([C@H]2CC(=O)Nc3c2cnn3-c2ccc3nnc(C)n3n2)cc1OC
InChIInChI=1S/C21H21N7O4/c1-11-24-25-18-5-6-19(26-27(11)18)28-21-14(10-22-28)12(8-20(29)23-21)13-7-16(31-3)17(32-4)9-15(13)30-2/h5-7,9-10,12H,8H2,1-4H3,(H,23,29)/t12-/m1/s1
InChIKeyPNSGFVYFFIGHTA-GFCCVEGCSA-N
XLogP2.12
TPSA117.69 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.44
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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

Launch Full Analysis

Related Compounds

(4R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-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 136792892
(4S)-4-(4-ethoxy-3-methoxyphenyl)-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 136758346
(4S)-4-(3-methoxy-4-propoxyphenyl)-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 136758348
(4R)-4-[3-methoxy-4-(2-methylpropoxy)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 136758371
(4S)-4-[2-[(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 136758311
(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
(4S)-4-(3-ethoxy-4-phenylmethoxyphenyl)-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 136758356
(4R)-4-[4-[(4-chlorophenyl)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 136758338
(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
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)-1-(1,3-benzothiazol-2-yl)-4-(2,4,5-trimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136888114
(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

Frequently Asked Questions

What is the IUPAC name of (4S)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-(2,4,5-trimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of (4S)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-(2,4,5-trimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 136792890) is (4S)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-(2,4,5-trimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for (4S)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-(2,4,5-trimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for (4S)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-(2,4,5-trimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is COc1cc(OC)c([C@H]2CC(=O)Nc3c2cnn3-c2ccc3nnc(C)n3n2)cc1OC.
What is the InChIKey of (4S)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-(2,4,5-trimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is PNSGFVYFFIGHTA-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H21N7O4/c1-11-24-25-18-5-6-19(26-27(11)18)28-21-14(10-22-28)12(8-20(29)23-21)13-7-16(31-3)17(32-4)9-15(13)30-2/h5-7,9-10,12H,8H2,1-4H3,(H,23,29)/t12-/m1/s1.
What are the key properties of (4S)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-(2,4,5-trimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
(4S)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-(2,4,5-trimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 435.44 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-(2,4,5-trimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 136792890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).