2-[[[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-methylamino]methyl]phenol

C23H24FN5O2 — CID 147630630

IUPAC2-[[[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-methylamino]methyl]phenol
SMILESCCOc1ccc(-n2nc3c(N(C)Cc4ccccc4O)nnc(C)c3c2C)c(F)c1
InChIInChI=1S/C23H24FN5O2/c1-5-31-17-10-11-19(18(24)12-17)29-15(3)21-14(2)25-26-23(22(21)27-29)28(4)13-16-8-6-7-9-20(16)30/h6-12,30H,5,13H2,1-4H3
InChIKeyGFQIMUUBXPMWEA-UHFFFAOYSA-N
MW421.48 g/mol
LogP4.31
Rot. Bonds6

About 2-[[[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-methylamino]methyl]phenol

2-[[[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-methylamino]methyl]phenol (PubChem CID 147630630) has the molecular formula C23H24FN5O2 and a molecular weight of 421.48 g/mol. Its IUPAC name is 2-[[[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-methylamino]methyl]phenol.

Molecular Properties

Compound Name2-[[[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-methylamino]methyl]phenol
PubChem CID147630630
Molecular FormulaC23H24FN5O2
Molecular Weight421.48 g/mol
Exact Mass421.19
IUPAC Name2-[[[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-methylamino]methyl]phenol
SMILESCCOc1ccc(-n2nc3c(N(C)Cc4ccccc4O)nnc(C)c3c2C)c(F)c1
InChIInChI=1S/C23H24FN5O2/c1-5-31-17-10-11-19(18(24)12-17)29-15(3)21-14(2)25-26-23(22(21)27-29)28(4)13-16-8-6-7-9-20(16)30/h6-12,30H,5,13H2,1-4H3
InChIKeyGFQIMUUBXPMWEA-UHFFFAOYSA-N
XLogP4.31
TPSA76.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-methylamino]methyl]phenol?
The IUPAC name of 2-[[[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-methylamino]methyl]phenol (CID 147630630) is 2-[[[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-methylamino]methyl]phenol.
What is the SMILES notation for 2-[[[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-methylamino]methyl]phenol?
The canonical SMILES for 2-[[[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-methylamino]methyl]phenol is CCOc1ccc(-n2nc3c(N(C)Cc4ccccc4O)nnc(C)c3c2C)c(F)c1.
What is the InChIKey of 2-[[[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-methylamino]methyl]phenol?
The InChIKey is GFQIMUUBXPMWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5O2/c1-5-31-17-10-11-19(18(24)12-17)29-15(3)21-14(2)25-26-23(22(21)27-29)28(4)13-16-8-6-7-9-20(16)30/h6-12,30H,5,13H2,1-4H3.
What are the key properties of 2-[[[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-methylamino]methyl]phenol?
2-[[[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-methylamino]methyl]phenol has a molecular weight of 421.48 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-methylamino]methyl]phenol is sourced from PubChem (CID 147630630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).