6-[(2-chlorophenyl)methyl]-2-(3-methoxyphenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-one

C21H19ClN4O2 — CID 1234299

IUPAC6-[(2-chlorophenyl)methyl]-2-(3-methoxyphenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-one
SMILESCOc1cccc(-n2nc3c(=O)n(Cc4ccccc4Cl)nc(C)c3c2C)c1
InChIInChI=1S/C21H19ClN4O2/c1-13-19-14(2)26(16-8-6-9-17(11-16)28-3)24-20(19)21(27)25(23-13)12-15-7-4-5-10-18(15)22/h4-11H,12H2,1-3H3
InChIKeyDHOTWGBQLZMUQF-UHFFFAOYSA-N
MW394.86 g/mol
LogP3.91
Rot. Bonds4

About 6-[(2-chlorophenyl)methyl]-2-(3-methoxyphenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-one

6-[(2-chlorophenyl)methyl]-2-(3-methoxyphenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-one (PubChem CID 1234299) has the molecular formula C21H19ClN4O2 and a molecular weight of 394.86 g/mol. Its IUPAC name is 6-[(2-chlorophenyl)methyl]-2-(3-methoxyphenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-one.

Molecular Properties

Compound Name6-[(2-chlorophenyl)methyl]-2-(3-methoxyphenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-one
PubChem CID1234299
Molecular FormulaC21H19ClN4O2
Molecular Weight394.86 g/mol
Exact Mass394.12
IUPAC Name6-[(2-chlorophenyl)methyl]-2-(3-methoxyphenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-one
SMILESCOc1cccc(-n2nc3c(=O)n(Cc4ccccc4Cl)nc(C)c3c2C)c1
InChIInChI=1S/C21H19ClN4O2/c1-13-19-14(2)26(16-8-6-9-17(11-16)28-3)24-20(19)21(27)25(23-13)12-15-7-4-5-10-18(15)22/h4-11H,12H2,1-3H3
InChIKeyDHOTWGBQLZMUQF-UHFFFAOYSA-N
XLogP3.91
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.86
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(2-chlorophenyl)methyl]-2-(3-methoxyphenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-one?
The IUPAC name of 6-[(2-chlorophenyl)methyl]-2-(3-methoxyphenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-one (CID 1234299) is 6-[(2-chlorophenyl)methyl]-2-(3-methoxyphenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-one.
What is the SMILES notation for 6-[(2-chlorophenyl)methyl]-2-(3-methoxyphenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-one?
The canonical SMILES for 6-[(2-chlorophenyl)methyl]-2-(3-methoxyphenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-one is COc1cccc(-n2nc3c(=O)n(Cc4ccccc4Cl)nc(C)c3c2C)c1.
What is the InChIKey of 6-[(2-chlorophenyl)methyl]-2-(3-methoxyphenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-one?
The InChIKey is DHOTWGBQLZMUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O2/c1-13-19-14(2)26(16-8-6-9-17(11-16)28-3)24-20(19)21(27)25(23-13)12-15-7-4-5-10-18(15)22/h4-11H,12H2,1-3H3.
What are the key properties of 6-[(2-chlorophenyl)methyl]-2-(3-methoxyphenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-one?
6-[(2-chlorophenyl)methyl]-2-(3-methoxyphenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-one has a molecular weight of 394.86 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-chlorophenyl)methyl]-2-(3-methoxyphenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-one is sourced from PubChem (CID 1234299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).