(4S)-4-(3-methoxy-2-phenylmethoxyphenyl)-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

C27H25N7O3 — CID 136909686

IUPAC(4S)-4-(3-methoxy-2-phenylmethoxyphenyl)-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
SMILESCOc1cccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2ccc3nnc(C)n3n2)c1OCc1ccccc1
InChIInChI=1S/C27H25N7O3/c1-16-25-20(19-10-7-11-21(36-3)26(19)37-15-18-8-5-4-6-9-18)14-24(35)28-27(25)34(31-16)23-13-12-22-30-29-17(2)33(22)32-23/h4-13,20H,14-15H2,1-3H3,(H,28,35)/t20-/m1/s1
InChIKeyMXWUFBMAOFBNSF-HXUWFJFHSA-N
MW495.54 g/mol
LogP3.99
Rot. Bonds6

About (4S)-4-(3-methoxy-2-phenylmethoxyphenyl)-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

(4S)-4-(3-methoxy-2-phenylmethoxyphenyl)-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 (PubChem CID 136909686) has the molecular formula C27H25N7O3 and a molecular weight of 495.54 g/mol. Its IUPAC name is (4S)-4-(3-methoxy-2-phenylmethoxyphenyl)-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.

Molecular Properties

Compound Name(4S)-4-(3-methoxy-2-phenylmethoxyphenyl)-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
PubChem CID136909686
Molecular FormulaC27H25N7O3
Molecular Weight495.54 g/mol
Exact Mass495.20
IUPAC Name(4S)-4-(3-methoxy-2-phenylmethoxyphenyl)-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
SMILESCOc1cccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2ccc3nnc(C)n3n2)c1OCc1ccccc1
InChIInChI=1S/C27H25N7O3/c1-16-25-20(19-10-7-11-21(36-3)26(19)37-15-18-8-5-4-6-9-18)14-24(35)28-27(25)34(31-16)23-13-12-22-30-29-17(2)33(22)32-23/h4-13,20H,14-15H2,1-3H3,(H,28,35)/t20-/m1/s1
InChIKeyMXWUFBMAOFBNSF-HXUWFJFHSA-N
XLogP3.99
TPSA108.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.54
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (4S)-4-(3-methoxy-2-phenylmethoxyphenyl)-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 with MolForge

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Related Compounds

(4R)-4-[2-[(4-fluorophenyl)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 136909677
(4R)-3-methyl-4-[2-[(3-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 136909669
(4S)-4-[3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]-3-methyl-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136916649
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)-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-(2-bromophenyl)-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 135658238
4-(2-chlorophenyl)-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 135658733
(4R)-1-(3-fluorophenyl)-4-[2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136749579
(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
(4R)-1-(6-chloropyridazin-3-yl)-4-[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135930842
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)-4-(3-methoxy-4-phenylmethoxyphenyl)-3-methyl-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136825320

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(3-methoxy-2-phenylmethoxyphenyl)-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?
The IUPAC name of (4S)-4-(3-methoxy-2-phenylmethoxyphenyl)-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 136909686) is (4S)-4-(3-methoxy-2-phenylmethoxyphenyl)-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.
What is the SMILES notation for (4S)-4-(3-methoxy-2-phenylmethoxyphenyl)-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?
The canonical SMILES for (4S)-4-(3-methoxy-2-phenylmethoxyphenyl)-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 is COc1cccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2ccc3nnc(C)n3n2)c1OCc1ccccc1.
What is the InChIKey of (4S)-4-(3-methoxy-2-phenylmethoxyphenyl)-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?
The InChIKey is MXWUFBMAOFBNSF-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H25N7O3/c1-16-25-20(19-10-7-11-21(36-3)26(19)37-15-18-8-5-4-6-9-18)14-24(35)28-27(25)34(31-16)23-13-12-22-30-29-17(2)33(22)32-23/h4-13,20H,14-15H2,1-3H3,(H,28,35)/t20-/m1/s1.
What are the key properties of (4S)-4-(3-methoxy-2-phenylmethoxyphenyl)-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?
(4S)-4-(3-methoxy-2-phenylmethoxyphenyl)-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 has a molecular weight of 495.54 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(3-methoxy-2-phenylmethoxyphenyl)-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 is sourced from PubChem (CID 136909686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).