3-[3-(hydroxymethyl)phenyl]-6-(3-methoxyphenyl)-5,7-dimethylpyrrolo[3,4-d]pyridazin-4-one

C22H21N3O3 — CID 166126511

IUPAC3-[3-(hydroxymethyl)phenyl]-6-(3-methoxyphenyl)-5,7-dimethylpyrrolo[3,4-d]pyridazin-4-one
SMILESCOc1cccc(-n2c(C)c3cnn(-c4cccc(CO)c4)c(=O)c3c2C)c1
InChIInChI=1S/C22H21N3O3/c1-14-20-12-23-25(18-8-4-6-16(10-18)13-26)22(27)21(20)15(2)24(14)17-7-5-9-19(11-17)28-3/h4-12,26H,13H2,1-3H3
InChIKeyQCEQYXQUMOFGHM-UHFFFAOYSA-N
MW375.43 g/mol
LogP3.29
Rot. Bonds4

About 3-[3-(hydroxymethyl)phenyl]-6-(3-methoxyphenyl)-5,7-dimethylpyrrolo[3,4-d]pyridazin-4-one

3-[3-(hydroxymethyl)phenyl]-6-(3-methoxyphenyl)-5,7-dimethylpyrrolo[3,4-d]pyridazin-4-one (PubChem CID 166126511) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is 3-[3-(hydroxymethyl)phenyl]-6-(3-methoxyphenyl)-5,7-dimethylpyrrolo[3,4-d]pyridazin-4-one.

Molecular Properties

Compound Name3-[3-(hydroxymethyl)phenyl]-6-(3-methoxyphenyl)-5,7-dimethylpyrrolo[3,4-d]pyridazin-4-one
PubChem CID166126511
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Name3-[3-(hydroxymethyl)phenyl]-6-(3-methoxyphenyl)-5,7-dimethylpyrrolo[3,4-d]pyridazin-4-one
SMILESCOc1cccc(-n2c(C)c3cnn(-c4cccc(CO)c4)c(=O)c3c2C)c1
InChIInChI=1S/C22H21N3O3/c1-14-20-12-23-25(18-8-4-6-16(10-18)13-26)22(27)21(20)15(2)24(14)17-7-5-9-19(11-17)28-3/h4-12,26H,13H2,1-3H3
InChIKeyQCEQYXQUMOFGHM-UHFFFAOYSA-N
XLogP3.29
TPSA69.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[6-(3-methoxyphenyl)-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]benzamide
CID 171059481
4-[6-(3-methoxyphenyl)-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-methylbenzamide
CID 170983217
6-(3-methoxyphenyl)-3-(6-methoxy-2-pyridinyl)-5,7-dimethylpyrrolo[3,4-d]pyridazin-4-one
CID 170983377
3-(5-tert-butyl-2-pyridinyl)-6-(3-methoxyphenyl)-5,7-dimethylpyrrolo[3,4-d]pyridazin-4-one
CID 170983355
3-(2,3-dihydropyridin-6-yl)-6-(3-methoxyphenyl)-5,7-dimethylpyrrolo[3,4-d]pyridazin-4-one
CID 166126762
4-[3-(3-methoxyphenyl)-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-6-yl]butanoic acid
CID 53212757
N-[[4-[6-(4-methoxyphenyl)-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]phenyl]methyl]acetamide
CID 170983230
6-[3-(azetidin-1-yl)phenyl]-3-(4-methoxy-2-pyridinyl)-5,7-dimethylpyrrolo[3,4-d]pyridazin-4-one
CID 170983373
6-[3-(dimethylamino)phenyl]-5,7-dimethyl-3-phenylpyrrolo[3,4-d]pyridazin-4-one
CID 170983303
3-[6-[3-(azetidin-1-yl)phenyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]benzamide
CID 170983231
6-[4-(2-methoxyethylamino)phenyl]-5,7-dimethyl-3-phenylpyrrolo[3,4-d]pyridazin-4-one
CID 170983305
(3-methoxyphenyl)(113C)methanol
CID 11593446

Frequently Asked Questions

What is the IUPAC name of 3-[3-(hydroxymethyl)phenyl]-6-(3-methoxyphenyl)-5,7-dimethylpyrrolo[3,4-d]pyridazin-4-one?
The IUPAC name of 3-[3-(hydroxymethyl)phenyl]-6-(3-methoxyphenyl)-5,7-dimethylpyrrolo[3,4-d]pyridazin-4-one (CID 166126511) is 3-[3-(hydroxymethyl)phenyl]-6-(3-methoxyphenyl)-5,7-dimethylpyrrolo[3,4-d]pyridazin-4-one.
What is the SMILES notation for 3-[3-(hydroxymethyl)phenyl]-6-(3-methoxyphenyl)-5,7-dimethylpyrrolo[3,4-d]pyridazin-4-one?
The canonical SMILES for 3-[3-(hydroxymethyl)phenyl]-6-(3-methoxyphenyl)-5,7-dimethylpyrrolo[3,4-d]pyridazin-4-one is COc1cccc(-n2c(C)c3cnn(-c4cccc(CO)c4)c(=O)c3c2C)c1.
What is the InChIKey of 3-[3-(hydroxymethyl)phenyl]-6-(3-methoxyphenyl)-5,7-dimethylpyrrolo[3,4-d]pyridazin-4-one?
The InChIKey is QCEQYXQUMOFGHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-14-20-12-23-25(18-8-4-6-16(10-18)13-26)22(27)21(20)15(2)24(14)17-7-5-9-19(11-17)28-3/h4-12,26H,13H2,1-3H3.
What are the key properties of 3-[3-(hydroxymethyl)phenyl]-6-(3-methoxyphenyl)-5,7-dimethylpyrrolo[3,4-d]pyridazin-4-one?
3-[3-(hydroxymethyl)phenyl]-6-(3-methoxyphenyl)-5,7-dimethylpyrrolo[3,4-d]pyridazin-4-one has a molecular weight of 375.43 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(hydroxymethyl)phenyl]-6-(3-methoxyphenyl)-5,7-dimethylpyrrolo[3,4-d]pyridazin-4-one is sourced from PubChem (CID 166126511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).