5,7-dimethyl-6-pentyl-3-phenylpyrrolo[3,4-d]pyridazin-4-one

C19H23N3O — CID 118579926

IUPAC5,7-dimethyl-6-pentyl-3-phenylpyrrolo[3,4-d]pyridazin-4-one
SMILESCCCCCn1c(C)c2cnn(-c3ccccc3)c(=O)c2c1C
InChIInChI=1S/C19H23N3O/c1-4-5-9-12-21-14(2)17-13-20-22(16-10-7-6-8-11-16)19(23)18(17)15(21)3/h6-8,10-11,13H,4-5,9,12H2,1-3H3
InChIKeyAUPXZMBUXLMYQB-UHFFFAOYSA-N
MW309.41 g/mol
LogP3.99
Rot. Bonds5

About 5,7-dimethyl-6-pentyl-3-phenylpyrrolo[3,4-d]pyridazin-4-one

5,7-dimethyl-6-pentyl-3-phenylpyrrolo[3,4-d]pyridazin-4-one (PubChem CID 118579926) has the molecular formula C19H23N3O and a molecular weight of 309.41 g/mol. Its IUPAC name is 5,7-dimethyl-6-pentyl-3-phenylpyrrolo[3,4-d]pyridazin-4-one.

Molecular Properties

Compound Name5,7-dimethyl-6-pentyl-3-phenylpyrrolo[3,4-d]pyridazin-4-one
PubChem CID118579926
Molecular FormulaC19H23N3O
Molecular Weight309.41 g/mol
Exact Mass309.18
IUPAC Name5,7-dimethyl-6-pentyl-3-phenylpyrrolo[3,4-d]pyridazin-4-one
SMILESCCCCCn1c(C)c2cnn(-c3ccccc3)c(=O)c2c1C
InChIInChI=1S/C19H23N3O/c1-4-5-9-12-21-14(2)17-13-20-22(16-10-7-6-8-11-16)19(23)18(17)15(21)3/h6-8,10-11,13H,4-5,9,12H2,1-3H3
InChIKeyAUPXZMBUXLMYQB-UHFFFAOYSA-N
XLogP3.99
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)acetic acid
CID 20887936
4-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)-N-(3,5-dimethylphenyl)butanamide
CID 20894167
6-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-4-oxobutyl]-5,7-dimethyl-3-phenylpyrrolo[3,4-d]pyridazin-4-one
CID 92701714
6-[3-(1H-benzimidazol-2-yl)propyl]-5,7-dimethyl-3-phenylpyrrolo[3,4-d]pyridazin-4-one
CID 118570963
4-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)-N-(2-phenylpropyl)butanamide
CID 20894177
4-[3-(3-methoxyphenyl)-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-6-yl]butanoic acid
CID 53212757
6-[3-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]propyl]-5,7-dimethyl-3-phenylpyrrolo[3,4-d]pyridazin-4-one
CID 118570956
4-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]butanamide
CID 92668941
2-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)-N-(3,4-dimethylphenyl)acetamide
CID 20893978
5,7-dimethyl-3-phenyl-6-pyridin-2-ylpyrrolo[3,4-d]pyridazin-4-one
CID 166126765
2-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)-N-(3-methylsulfanylphenyl)acetamide
CID 20893981
5-butyl-6-(4-methoxyphenyl)-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 2038166

Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-6-pentyl-3-phenylpyrrolo[3,4-d]pyridazin-4-one?
The IUPAC name of 5,7-dimethyl-6-pentyl-3-phenylpyrrolo[3,4-d]pyridazin-4-one (CID 118579926) is 5,7-dimethyl-6-pentyl-3-phenylpyrrolo[3,4-d]pyridazin-4-one.
What is the SMILES notation for 5,7-dimethyl-6-pentyl-3-phenylpyrrolo[3,4-d]pyridazin-4-one?
The canonical SMILES for 5,7-dimethyl-6-pentyl-3-phenylpyrrolo[3,4-d]pyridazin-4-one is CCCCCn1c(C)c2cnn(-c3ccccc3)c(=O)c2c1C.
What is the InChIKey of 5,7-dimethyl-6-pentyl-3-phenylpyrrolo[3,4-d]pyridazin-4-one?
The InChIKey is AUPXZMBUXLMYQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O/c1-4-5-9-12-21-14(2)17-13-20-22(16-10-7-6-8-11-16)19(23)18(17)15(21)3/h6-8,10-11,13H,4-5,9,12H2,1-3H3.
What are the key properties of 5,7-dimethyl-6-pentyl-3-phenylpyrrolo[3,4-d]pyridazin-4-one?
5,7-dimethyl-6-pentyl-3-phenylpyrrolo[3,4-d]pyridazin-4-one has a molecular weight of 309.41 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-6-pentyl-3-phenylpyrrolo[3,4-d]pyridazin-4-one is sourced from PubChem (CID 118579926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).