2-(3-methoxyphenyl)-3,4-dimethyl-7-piperazin-1-ylpyrazolo[3,4-d]pyridazine

C18H22N6O — CID 53213525

IUPAC2-(3-methoxyphenyl)-3,4-dimethyl-7-piperazin-1-ylpyrazolo[3,4-d]pyridazine
SMILESCOc1cccc(-n2nc3c(N4CCNCC4)nnc(C)c3c2C)c1
InChIInChI=1S/C18H22N6O/c1-12-16-13(2)24(14-5-4-6-15(11-14)25-3)22-17(16)18(21-20-12)23-9-7-19-8-10-23/h4-6,11,19H,7-10H2,1-3H3
InChIKeyNMGMIEAZWLIFEZ-UHFFFAOYSA-N
MW338.42 g/mol
LogP1.85
Rot. Bonds3

About 2-(3-methoxyphenyl)-3,4-dimethyl-7-piperazin-1-ylpyrazolo[3,4-d]pyridazine

2-(3-methoxyphenyl)-3,4-dimethyl-7-piperazin-1-ylpyrazolo[3,4-d]pyridazine (PubChem CID 53213525) has the molecular formula C18H22N6O and a molecular weight of 338.42 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-3,4-dimethyl-7-piperazin-1-ylpyrazolo[3,4-d]pyridazine.

Molecular Properties

Compound Name2-(3-methoxyphenyl)-3,4-dimethyl-7-piperazin-1-ylpyrazolo[3,4-d]pyridazine
PubChem CID53213525
Molecular FormulaC18H22N6O
Molecular Weight338.42 g/mol
Exact Mass338.19
IUPAC Name2-(3-methoxyphenyl)-3,4-dimethyl-7-piperazin-1-ylpyrazolo[3,4-d]pyridazine
SMILESCOc1cccc(-n2nc3c(N4CCNCC4)nnc(C)c3c2C)c1
InChIInChI=1S/C18H22N6O/c1-12-16-13(2)24(14-5-4-6-15(11-14)25-3)22-17(16)18(21-20-12)23-9-7-19-8-10-23/h4-6,11,19H,7-10H2,1-3H3
InChIKeyNMGMIEAZWLIFEZ-UHFFFAOYSA-N
XLogP1.85
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)-3,4-dimethyl-7-piperazin-1-ylpyrazolo[3,4-d]pyridazine?
The IUPAC name of 2-(3-methoxyphenyl)-3,4-dimethyl-7-piperazin-1-ylpyrazolo[3,4-d]pyridazine (CID 53213525) is 2-(3-methoxyphenyl)-3,4-dimethyl-7-piperazin-1-ylpyrazolo[3,4-d]pyridazine.
What is the SMILES notation for 2-(3-methoxyphenyl)-3,4-dimethyl-7-piperazin-1-ylpyrazolo[3,4-d]pyridazine?
The canonical SMILES for 2-(3-methoxyphenyl)-3,4-dimethyl-7-piperazin-1-ylpyrazolo[3,4-d]pyridazine is COc1cccc(-n2nc3c(N4CCNCC4)nnc(C)c3c2C)c1.
What is the InChIKey of 2-(3-methoxyphenyl)-3,4-dimethyl-7-piperazin-1-ylpyrazolo[3,4-d]pyridazine?
The InChIKey is NMGMIEAZWLIFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O/c1-12-16-13(2)24(14-5-4-6-15(11-14)25-3)22-17(16)18(21-20-12)23-9-7-19-8-10-23/h4-6,11,19H,7-10H2,1-3H3.
What are the key properties of 2-(3-methoxyphenyl)-3,4-dimethyl-7-piperazin-1-ylpyrazolo[3,4-d]pyridazine?
2-(3-methoxyphenyl)-3,4-dimethyl-7-piperazin-1-ylpyrazolo[3,4-d]pyridazine has a molecular weight of 338.42 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenyl)-3,4-dimethyl-7-piperazin-1-ylpyrazolo[3,4-d]pyridazine is sourced from PubChem (CID 53213525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).