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

C21H19N7O2 — CID 135876802

IUPAC3-methyl-4-(3-prop-2-enoxyphenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESC=CCOc1cccc(C2CC(=O)Nc3c2c(C)nn3-c2ccc3nncn3n2)c1
InChIInChI=1S/C21H19N7O2/c1-3-9-30-15-6-4-5-14(10-15)16-11-19(29)23-21-20(16)13(2)25-28(21)18-8-7-17-24-22-12-27(17)26-18/h3-8,10,12,16H,1,9,11H2,2H3,(H,23,29)
InChIKeyIZTHNRSCYVQTKF-UHFFFAOYSA-N
MW401.43 g/mol
LogP2.66
Rot. Bonds5

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

3-methyl-4-(3-prop-2-enoxyphenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 135876802) has the molecular formula C21H19N7O2 and a molecular weight of 401.43 g/mol. Its IUPAC name is 3-methyl-4-(3-prop-2-enoxyphenyl)-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 Name3-methyl-4-(3-prop-2-enoxyphenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID135876802
Molecular FormulaC21H19N7O2
Molecular Weight401.43 g/mol
Exact Mass401.16
IUPAC Name3-methyl-4-(3-prop-2-enoxyphenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESC=CCOc1cccc(C2CC(=O)Nc3c2c(C)nn3-c2ccc3nncn3n2)c1
InChIInChI=1S/C21H19N7O2/c1-3-9-30-15-6-4-5-14(10-15)16-11-19(29)23-21-20(16)13(2)25-28(21)18-8-7-17-24-22-12-27(17)26-18/h3-8,10,12,16H,1,9,11H2,2H3,(H,23,29)
InChIKeyIZTHNRSCYVQTKF-UHFFFAOYSA-N
XLogP2.66
TPSA99.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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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
4-(3-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 135658385
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
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
(4S)-4-(4-butoxyphenyl)-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 136825352
(4R)-4-[4-[(3-fluorophenyl)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 136825331
3-methyl-4-[4-(2-methylpropoxy)phenyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135658859
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-(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
(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-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

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(3-prop-2-enoxyphenyl)-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 3-methyl-4-(3-prop-2-enoxyphenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 135876802) is 3-methyl-4-(3-prop-2-enoxyphenyl)-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 3-methyl-4-(3-prop-2-enoxyphenyl)-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 3-methyl-4-(3-prop-2-enoxyphenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is C=CCOc1cccc(C2CC(=O)Nc3c2c(C)nn3-c2ccc3nncn3n2)c1.
What is the InChIKey of 3-methyl-4-(3-prop-2-enoxyphenyl)-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 IZTHNRSCYVQTKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7O2/c1-3-9-30-15-6-4-5-14(10-15)16-11-19(29)23-21-20(16)13(2)25-28(21)18-8-7-17-24-22-12-27(17)26-18/h3-8,10,12,16H,1,9,11H2,2H3,(H,23,29).
What are the key properties of 3-methyl-4-(3-prop-2-enoxyphenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
3-methyl-4-(3-prop-2-enoxyphenyl)-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 401.43 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(3-prop-2-enoxyphenyl)-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 135876802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).