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

C19H20N6O2 — CID 145119919

IUPAC4-amino-3-(4-methylphenyl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one
SMILESC=CC(=O)N1CC[C@@H](n2nc(-c3ccc(C)cc3)c3c(N)n[nH]c(=O)c32)C1
InChIInChI=1S/C19H20N6O2/c1-3-14(26)24-9-8-13(10-24)25-17-15(18(20)21-22-19(17)27)16(23-25)12-6-4-11(2)5-7-12/h3-7,13H,1,8-10H2,2H3,(H2,20,21)(H,22,27)/t13-/m1/s1
InChIKeyJYZDJMARILLTNS-CYBMUJFWSA-N
MW364.41 g/mol
LogP1.64
Rot. Bonds3

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

4-amino-3-(4-methylphenyl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one (PubChem CID 145119919) has the molecular formula C19H20N6O2 and a molecular weight of 364.41 g/mol. Its IUPAC name is 4-amino-3-(4-methylphenyl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one.

Molecular Properties

Compound Name4-amino-3-(4-methylphenyl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one
PubChem CID145119919
Molecular FormulaC19H20N6O2
Molecular Weight364.41 g/mol
Exact Mass364.16
IUPAC Name4-amino-3-(4-methylphenyl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one
SMILESC=CC(=O)N1CC[C@@H](n2nc(-c3ccc(C)cc3)c3c(N)n[nH]c(=O)c32)C1
InChIInChI=1S/C19H20N6O2/c1-3-14(26)24-9-8-13(10-24)25-17-15(18(20)21-22-19(17)27)16(23-25)12-6-4-11(2)5-7-12/h3-7,13H,1,8-10H2,2H3,(H2,20,21)(H,22,27)/t13-/m1/s1
InChIKeyJYZDJMARILLTNS-CYBMUJFWSA-N
XLogP1.64
TPSA109.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one
CID 118649285
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-3-(1-phenylindazol-5-yl)-1-[(3R)-piperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one;4-amino-3-(1-phenylindazol-5-yl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one;prop-2-enoic acid
CID 158942357
4-[4-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]benzaldehyde
CID 145010941
1-[3-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 78137211
N-[[4-[4-amino-7-oxo-3-(4-phenoxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-1-yl]cyclohexyl]methylidene]prop-2-enamide
CID 145119942
4-amino-6-methyl-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[4,5-d]pyridazin-7-one
CID 162661772
N-[4-[4-amino-7-oxo-3-(4-phenoxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-1-yl]cyclohexyl]prop-2-enamide;ethane
CID 145119966
3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpyrrolidin-3-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137097187
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-[4-amino-7-methyl-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[4,5-c]pyridin-3-yl]-N-phenylbenzamide
CID 146524125
4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)-3-(7-methoxy-5-methyl-1-benzothiophen-2-yl)-6H-pyrazolo[4,5-d]pyridazin-7-one
CID 174223211

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(4-methylphenyl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one?
The IUPAC name of 4-amino-3-(4-methylphenyl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one (CID 145119919) is 4-amino-3-(4-methylphenyl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one.
What is the SMILES notation for 4-amino-3-(4-methylphenyl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one?
The canonical SMILES for 4-amino-3-(4-methylphenyl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one is C=CC(=O)N1CC[C@@H](n2nc(-c3ccc(C)cc3)c3c(N)n[nH]c(=O)c32)C1.
What is the InChIKey of 4-amino-3-(4-methylphenyl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one?
The InChIKey is JYZDJMARILLTNS-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H20N6O2/c1-3-14(26)24-9-8-13(10-24)25-17-15(18(20)21-22-19(17)27)16(23-25)12-6-4-11(2)5-7-12/h3-7,13H,1,8-10H2,2H3,(H2,20,21)(H,22,27)/t13-/m1/s1.
What are the key properties of 4-amino-3-(4-methylphenyl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one?
4-amino-3-(4-methylphenyl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one has a molecular weight of 364.41 g/mol, XLogP of 1.64, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(4-methylphenyl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one is sourced from PubChem (CID 145119919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).