N-benzyl-2-(4-ethoxyphenyl)-3,7-dimethylpyrazolo[3,4-d]pyridazin-4-amine

C22H23N5O — CID 70695605

IUPACN-benzyl-2-(4-ethoxyphenyl)-3,7-dimethylpyrazolo[3,4-d]pyridazin-4-amine
SMILESCCOc1ccc(-n2nc3c(C)nnc(NCc4ccccc4)c3c2C)cc1
InChIInChI=1S/C22H23N5O/c1-4-28-19-12-10-18(11-13-19)27-16(3)20-21(26-27)15(2)24-25-22(20)23-14-17-8-6-5-7-9-17/h5-13H,4,14H2,1-3H3,(H,23,25)
InChIKeyIFIRTHBPZWZTIS-UHFFFAOYSA-N
MW373.46 g/mol
LogP4.44
Rot. Bonds6

About N-benzyl-2-(4-ethoxyphenyl)-3,7-dimethylpyrazolo[3,4-d]pyridazin-4-amine

N-benzyl-2-(4-ethoxyphenyl)-3,7-dimethylpyrazolo[3,4-d]pyridazin-4-amine (PubChem CID 70695605) has the molecular formula C22H23N5O and a molecular weight of 373.46 g/mol. Its IUPAC name is N-benzyl-2-(4-ethoxyphenyl)-3,7-dimethylpyrazolo[3,4-d]pyridazin-4-amine.

Molecular Properties

Compound NameN-benzyl-2-(4-ethoxyphenyl)-3,7-dimethylpyrazolo[3,4-d]pyridazin-4-amine
PubChem CID70695605
Molecular FormulaC22H23N5O
Molecular Weight373.46 g/mol
Exact Mass373.19
IUPAC NameN-benzyl-2-(4-ethoxyphenyl)-3,7-dimethylpyrazolo[3,4-d]pyridazin-4-amine
SMILESCCOc1ccc(-n2nc3c(C)nnc(NCc4ccccc4)c3c2C)cc1
InChIInChI=1S/C22H23N5O/c1-4-28-19-12-10-18(11-13-19)27-16(3)20-21(26-27)15(2)24-25-22(20)23-14-17-8-6-5-7-9-17/h5-13H,4,14H2,1-3H3,(H,23,25)
InChIKeyIFIRTHBPZWZTIS-UHFFFAOYSA-N
XLogP4.44
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(4-ethoxyphenyl)-3,7-dimethylpyrazolo[3,4-d]pyridazin-4-amine?
The IUPAC name of N-benzyl-2-(4-ethoxyphenyl)-3,7-dimethylpyrazolo[3,4-d]pyridazin-4-amine (CID 70695605) is N-benzyl-2-(4-ethoxyphenyl)-3,7-dimethylpyrazolo[3,4-d]pyridazin-4-amine.
What is the SMILES notation for N-benzyl-2-(4-ethoxyphenyl)-3,7-dimethylpyrazolo[3,4-d]pyridazin-4-amine?
The canonical SMILES for N-benzyl-2-(4-ethoxyphenyl)-3,7-dimethylpyrazolo[3,4-d]pyridazin-4-amine is CCOc1ccc(-n2nc3c(C)nnc(NCc4ccccc4)c3c2C)cc1.
What is the InChIKey of N-benzyl-2-(4-ethoxyphenyl)-3,7-dimethylpyrazolo[3,4-d]pyridazin-4-amine?
The InChIKey is IFIRTHBPZWZTIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O/c1-4-28-19-12-10-18(11-13-19)27-16(3)20-21(26-27)15(2)24-25-22(20)23-14-17-8-6-5-7-9-17/h5-13H,4,14H2,1-3H3,(H,23,25).
What are the key properties of N-benzyl-2-(4-ethoxyphenyl)-3,7-dimethylpyrazolo[3,4-d]pyridazin-4-amine?
N-benzyl-2-(4-ethoxyphenyl)-3,7-dimethylpyrazolo[3,4-d]pyridazin-4-amine has a molecular weight of 373.46 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(4-ethoxyphenyl)-3,7-dimethylpyrazolo[3,4-d]pyridazin-4-amine is sourced from PubChem (CID 70695605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).