4-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one

C25H24N6O3 — CID 118649285

IUPAC4-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one
SMILESC=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)n[nH]c(=O)c32)C1
InChIInChI=1S/C25H24N6O3/c1-2-20(32)30-14-6-7-17(15-30)31-23-21(24(26)27-28-25(23)33)22(29-31)16-10-12-19(13-11-16)34-18-8-4-3-5-9-18/h2-5,8-13,17H,1,6-7,14-15H2,(H2,26,27)(H,28,33)/t17-/m1/s1
InChIKeyQUYXPVXTKPTPCA-QGZVFWFLSA-N
MW456.51 g/mol
LogP3.51
Rot. Bonds5

About 4-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one

4-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one (PubChem CID 118649285) has the molecular formula C25H24N6O3 and a molecular weight of 456.51 g/mol. Its IUPAC name is 4-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one.

Molecular Properties

Compound Name4-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one
PubChem CID118649285
Molecular FormulaC25H24N6O3
Molecular Weight456.51 g/mol
Exact Mass456.19
IUPAC Name4-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one
SMILESC=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)n[nH]c(=O)c32)C1
InChIInChI=1S/C25H24N6O3/c1-2-20(32)30-14-6-7-17(15-30)31-23-21(24(26)27-28-25(23)33)22(29-31)16-10-12-19(13-11-16)34-18-8-4-3-5-9-18/h2-5,8-13,17H,1,6-7,14-15H2,(H2,26,27)(H,28,33)/t17-/m1/s1
InChIKeyQUYXPVXTKPTPCA-QGZVFWFLSA-N
XLogP3.51
TPSA119.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-amino-6-(2-hydroxyethyl)-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[4,5-d]pyridazin-7-one;4-amino-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)-6H-pyrazolo[4,5-d]pyridazin-7-one;2-bromoethanol
CID 158235966
4-amino-6-methyl-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[4,5-d]pyridazin-7-one
CID 162661772
4-amino-2-chloro-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)-6H-pyrrolo[2,3-d]pyridazin-7-one
CID 118649376
4-amino-3-(4-methylphenyl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one
CID 145119919
N-[[4-[4-amino-7-oxo-3-(4-phenoxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-1-yl]cyclohexyl]methylidene]prop-2-enamide
CID 145119942
bis(1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one);ethane
CID 162227905
1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;ethane
CID 160999909
N-[4-[4-amino-7-oxo-3-(4-phenoxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-1-yl]cyclohexyl]prop-2-enamide;ethane
CID 145119966
4-amino-1-[(3R)-1-ethenylsulfonylpiperidin-3-yl]-3-(4-phenoxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-7-one;N-[4-[4-amino-7-oxo-3-(4-phenoxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-1-yl]cyclohexyl]prop-2-enamide;2-[(3R)-3-[4-amino-7-oxo-3-(4-phenoxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-1-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile;4-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one
CID 162178716
4-amino-3-(3-fluoro-4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)-6H-pyrrolo[2,3-d]pyridazin-7-one
CID 118649355
4-amino-1-(3-aminocyclohexyl)-3-(4-phenoxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-7-one;hydrochloride
CID 162311103
3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpyrrolidin-3-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137097187

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one?
The IUPAC name of 4-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one (CID 118649285) is 4-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one.
What is the SMILES notation for 4-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one?
The canonical SMILES for 4-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one is C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)n[nH]c(=O)c32)C1.
What is the InChIKey of 4-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one?
The InChIKey is QUYXPVXTKPTPCA-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H24N6O3/c1-2-20(32)30-14-6-7-17(15-30)31-23-21(24(26)27-28-25(23)33)22(29-31)16-10-12-19(13-11-16)34-18-8-4-3-5-9-18/h2-5,8-13,17H,1,6-7,14-15H2,(H2,26,27)(H,28,33)/t17-/m1/s1.
What are the key properties of 4-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one?
4-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one has a molecular weight of 456.51 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one is sourced from PubChem (CID 118649285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).