4-[3-(3-methoxyphenyl)-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-6-yl]butanoic acid

C19H21N3O4 — CID 53212757

IUPAC4-[3-(3-methoxyphenyl)-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-6-yl]butanoic acid
SMILESCOc1cccc(-n2ncc3c(C)n(CCCC(=O)O)c(C)c3c2=O)c1
InChIInChI=1S/C19H21N3O4/c1-12-16-11-20-22(14-6-4-7-15(10-14)26-3)19(25)18(16)13(2)21(12)9-5-8-17(23)24/h4,6-7,10-11H,5,8-9H2,1-3H3,(H,23,24)
InChIKeyHQPUGRQTHLMNRP-UHFFFAOYSA-N
MW355.39 g/mol
LogP2.68
Rot. Bonds6

About 4-[3-(3-methoxyphenyl)-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-6-yl]butanoic acid

4-[3-(3-methoxyphenyl)-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-6-yl]butanoic acid (PubChem CID 53212757) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is 4-[3-(3-methoxyphenyl)-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-6-yl]butanoic acid.

Molecular Properties

Compound Name4-[3-(3-methoxyphenyl)-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-6-yl]butanoic acid
PubChem CID53212757
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Name4-[3-(3-methoxyphenyl)-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-6-yl]butanoic acid
SMILESCOc1cccc(-n2ncc3c(C)n(CCCC(=O)O)c(C)c3c2=O)c1
InChIInChI=1S/C19H21N3O4/c1-12-16-11-20-22(14-6-4-7-15(10-14)26-3)19(25)18(16)13(2)21(12)9-5-8-17(23)24/h4,6-7,10-11H,5,8-9H2,1-3H3,(H,23,24)
InChIKeyHQPUGRQTHLMNRP-UHFFFAOYSA-N
XLogP2.68
TPSA86.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-methoxyphenyl)-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-6-yl]butanoic acid?
The IUPAC name of 4-[3-(3-methoxyphenyl)-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-6-yl]butanoic acid (CID 53212757) is 4-[3-(3-methoxyphenyl)-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-6-yl]butanoic acid.
What is the SMILES notation for 4-[3-(3-methoxyphenyl)-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-6-yl]butanoic acid?
The canonical SMILES for 4-[3-(3-methoxyphenyl)-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-6-yl]butanoic acid is COc1cccc(-n2ncc3c(C)n(CCCC(=O)O)c(C)c3c2=O)c1.
What is the InChIKey of 4-[3-(3-methoxyphenyl)-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-6-yl]butanoic acid?
The InChIKey is HQPUGRQTHLMNRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4/c1-12-16-11-20-22(14-6-4-7-15(10-14)26-3)19(25)18(16)13(2)21(12)9-5-8-17(23)24/h4,6-7,10-11H,5,8-9H2,1-3H3,(H,23,24).
What are the key properties of 4-[3-(3-methoxyphenyl)-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-6-yl]butanoic acid?
4-[3-(3-methoxyphenyl)-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-6-yl]butanoic acid has a molecular weight of 355.39 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-methoxyphenyl)-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-6-yl]butanoic acid is sourced from PubChem (CID 53212757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).