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

C19H16BrN7O2 — CID 136689378

IUPAC(4R)-4-(3-bromo-4-methoxyphenyl)-3-methyl-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCOc1ccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2ccc3nncn3n2)cc1Br
InChIInChI=1S/C19H16BrN7O2/c1-10-18-12(11-3-4-14(29-2)13(20)7-11)8-17(28)22-19(18)27(24-10)16-6-5-15-23-21-9-26(15)25-16/h3-7,9,12H,8H2,1-2H3,(H,22,28)/t12-/m1/s1
InChIKeyXKDFXRJDDIOUDG-GFCCVEGCSA-N
MW454.29 g/mol
LogP2.86
Rot. Bonds3

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

(4R)-4-(3-bromo-4-methoxyphenyl)-3-methyl-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 136689378) has the molecular formula C19H16BrN7O2 and a molecular weight of 454.29 g/mol. Its IUPAC name is (4R)-4-(3-bromo-4-methoxyphenyl)-3-methyl-1-([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(4R)-4-(3-bromo-4-methoxyphenyl)-3-methyl-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID136689378
Molecular FormulaC19H16BrN7O2
Molecular Weight454.29 g/mol
Exact Mass453.05
IUPAC Name(4R)-4-(3-bromo-4-methoxyphenyl)-3-methyl-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCOc1ccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2ccc3nncn3n2)cc1Br
InChIInChI=1S/C19H16BrN7O2/c1-10-18-12(11-3-4-14(29-2)13(20)7-11)8-17(28)22-19(18)27(24-10)16-6-5-15-23-21-9-26(15)25-16/h3-7,9,12H,8H2,1-2H3,(H,22,28)/t12-/m1/s1
InChIKeyXKDFXRJDDIOUDG-GFCCVEGCSA-N
XLogP2.86
TPSA99.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.29
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (4R)-4-(3-bromo-4-methoxyphenyl)-3-methyl-1-([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

4-(4-methoxy-3-propan-2-yloxyphenyl)-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 135658714
(4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-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 136792943
(4R)-4-(3-methoxy-4-propoxyphenyl)-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 136903314
4-(4-methoxyphenyl)-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 135658550
4-(4-bromophenyl)-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 135658283
4-(3,5-dimethoxyphenyl)-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 135658404
(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
4-(3-chloro-4-hydroxyphenyl)-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 135658489
(4S)-4-(4-chlorophenyl)-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 136823228
4-(3-ethoxy-4-propoxyphenyl)-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 135876794
(4R)-4-(3-ethoxy-4-propoxyphenyl)-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 136792904
(4S)-4-(3-ethoxy-4-propoxyphenyl)-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 136792903

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(3-bromo-4-methoxyphenyl)-3-methyl-1-([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 (4R)-4-(3-bromo-4-methoxyphenyl)-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 136689378) is (4R)-4-(3-bromo-4-methoxyphenyl)-3-methyl-1-([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 (4R)-4-(3-bromo-4-methoxyphenyl)-3-methyl-1-([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 (4R)-4-(3-bromo-4-methoxyphenyl)-3-methyl-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is COc1ccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2ccc3nncn3n2)cc1Br.
What is the InChIKey of (4R)-4-(3-bromo-4-methoxyphenyl)-3-methyl-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is XKDFXRJDDIOUDG-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H16BrN7O2/c1-10-18-12(11-3-4-14(29-2)13(20)7-11)8-17(28)22-19(18)27(24-10)16-6-5-15-23-21-9-26(15)25-16/h3-7,9,12H,8H2,1-2H3,(H,22,28)/t12-/m1/s1.
What are the key properties of (4R)-4-(3-bromo-4-methoxyphenyl)-3-methyl-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
(4R)-4-(3-bromo-4-methoxyphenyl)-3-methyl-1-([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 454.29 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(3-bromo-4-methoxyphenyl)-3-methyl-1-([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 136689378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).