2-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)acetic acid

C16H15N3O3 — CID 20887936

IUPAC2-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)acetic acid
SMILESCc1c2cnn(-c3ccccc3)c(=O)c2c(C)n1CC(=O)O
InChIInChI=1S/C16H15N3O3/c1-10-13-8-17-19(12-6-4-3-5-7-12)16(22)15(13)11(2)18(10)9-14(20)21/h3-8H,9H2,1-2H3,(H,20,21)
InChIKeyGDPHXZKTMGRBEL-UHFFFAOYSA-N
MW297.31 g/mol
LogP1.89
Rot. Bonds3

About 2-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)acetic acid

2-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)acetic acid (PubChem CID 20887936) has the molecular formula C16H15N3O3 and a molecular weight of 297.31 g/mol. Its IUPAC name is 2-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)acetic acid.

Molecular Properties

Compound Name2-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)acetic acid
PubChem CID20887936
Molecular FormulaC16H15N3O3
Molecular Weight297.31 g/mol
Exact Mass297.11
IUPAC Name2-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)acetic acid
SMILESCc1c2cnn(-c3ccccc3)c(=O)c2c(C)n1CC(=O)O
InChIInChI=1S/C16H15N3O3/c1-10-13-8-17-19(12-6-4-3-5-7-12)16(22)15(13)11(2)18(10)9-14(20)21/h3-8H,9H2,1-2H3,(H,20,21)
InChIKeyGDPHXZKTMGRBEL-UHFFFAOYSA-N
XLogP1.89
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5,7-dimethyl-6-pentyl-3-phenylpyrrolo[3,4-d]pyridazin-4-one
CID 118579926
2-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)-N-(3,4-dimethylphenyl)acetamide
CID 20893978
2-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)-N-(3-methylsulfanylphenyl)acetamide
CID 20893981
N-(1,3-benzodioxol-5-yl)-2-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)acetamide
CID 20893985
N-(3-chloro-4-methoxyphenyl)-2-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)acetamide
CID 20893997
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)acetamide
CID 20893999
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
4-[3-(3-methoxyphenyl)-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-6-yl]butanoic acid
CID 53212757
4-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)-N-(2-phenylpropyl)butanamide
CID 20894177
5,7-dimethyl-3-phenyl-6-pyridin-2-ylpyrrolo[3,4-d]pyridazin-4-one
CID 166126765
6-[3-(dimethylamino)phenyl]-5,7-dimethyl-3-phenylpyrrolo[3,4-d]pyridazin-4-one
CID 170983303

Frequently Asked Questions

What is the IUPAC name of 2-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)acetic acid?
The IUPAC name of 2-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)acetic acid (CID 20887936) is 2-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)acetic acid.
What is the SMILES notation for 2-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)acetic acid?
The canonical SMILES for 2-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)acetic acid is Cc1c2cnn(-c3ccccc3)c(=O)c2c(C)n1CC(=O)O.
What is the InChIKey of 2-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)acetic acid?
The InChIKey is GDPHXZKTMGRBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3/c1-10-13-8-17-19(12-6-4-3-5-7-12)16(22)15(13)11(2)18(10)9-14(20)21/h3-8H,9H2,1-2H3,(H,20,21).
What are the key properties of 2-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)acetic acid?
2-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)acetic acid has a molecular weight of 297.31 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)acetic acid is sourced from PubChem (CID 20887936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).