2-(4-ethoxy-2-fluorophenyl)-N,3,4-trimethylpyrazolo[3,4-d]pyridazin-7-amine

C16H18FN5O — CID 137353043

IUPAC2-(4-ethoxy-2-fluorophenyl)-N,3,4-trimethylpyrazolo[3,4-d]pyridazin-7-amine
SMILESCCOc1ccc(-n2nc3c(NC)nnc(C)c3c2C)c(F)c1
InChIInChI=1S/C16H18FN5O/c1-5-23-11-6-7-13(12(17)8-11)22-10(3)14-9(2)19-20-16(18-4)15(14)21-22/h6-8H,5H2,1-4H3,(H,18,20)
InChIKeyRDDOVLGJYGTYNS-UHFFFAOYSA-N
MW315.35 g/mol
LogP3.01
Rot. Bonds4

About 2-(4-ethoxy-2-fluorophenyl)-N,3,4-trimethylpyrazolo[3,4-d]pyridazin-7-amine

2-(4-ethoxy-2-fluorophenyl)-N,3,4-trimethylpyrazolo[3,4-d]pyridazin-7-amine (PubChem CID 137353043) has the molecular formula C16H18FN5O and a molecular weight of 315.35 g/mol. Its IUPAC name is 2-(4-ethoxy-2-fluorophenyl)-N,3,4-trimethylpyrazolo[3,4-d]pyridazin-7-amine.

Molecular Properties

Compound Name2-(4-ethoxy-2-fluorophenyl)-N,3,4-trimethylpyrazolo[3,4-d]pyridazin-7-amine
PubChem CID137353043
Molecular FormulaC16H18FN5O
Molecular Weight315.35 g/mol
Exact Mass315.15
IUPAC Name2-(4-ethoxy-2-fluorophenyl)-N,3,4-trimethylpyrazolo[3,4-d]pyridazin-7-amine
SMILESCCOc1ccc(-n2nc3c(NC)nnc(C)c3c2C)c(F)c1
InChIInChI=1S/C16H18FN5O/c1-5-23-11-6-7-13(12(17)8-11)22-10(3)14-9(2)19-20-16(18-4)15(14)21-22/h6-8H,5H2,1-4H3,(H,18,20)
InChIKeyRDDOVLGJYGTYNS-UHFFFAOYSA-N
XLogP3.01
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxy-2-fluorophenyl)-N,3,4-trimethylpyrazolo[3,4-d]pyridazin-7-amine?
The IUPAC name of 2-(4-ethoxy-2-fluorophenyl)-N,3,4-trimethylpyrazolo[3,4-d]pyridazin-7-amine (CID 137353043) is 2-(4-ethoxy-2-fluorophenyl)-N,3,4-trimethylpyrazolo[3,4-d]pyridazin-7-amine.
What is the SMILES notation for 2-(4-ethoxy-2-fluorophenyl)-N,3,4-trimethylpyrazolo[3,4-d]pyridazin-7-amine?
The canonical SMILES for 2-(4-ethoxy-2-fluorophenyl)-N,3,4-trimethylpyrazolo[3,4-d]pyridazin-7-amine is CCOc1ccc(-n2nc3c(NC)nnc(C)c3c2C)c(F)c1.
What is the InChIKey of 2-(4-ethoxy-2-fluorophenyl)-N,3,4-trimethylpyrazolo[3,4-d]pyridazin-7-amine?
The InChIKey is RDDOVLGJYGTYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN5O/c1-5-23-11-6-7-13(12(17)8-11)22-10(3)14-9(2)19-20-16(18-4)15(14)21-22/h6-8H,5H2,1-4H3,(H,18,20).
What are the key properties of 2-(4-ethoxy-2-fluorophenyl)-N,3,4-trimethylpyrazolo[3,4-d]pyridazin-7-amine?
2-(4-ethoxy-2-fluorophenyl)-N,3,4-trimethylpyrazolo[3,4-d]pyridazin-7-amine has a molecular weight of 315.35 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxy-2-fluorophenyl)-N,3,4-trimethylpyrazolo[3,4-d]pyridazin-7-amine is sourced from PubChem (CID 137353043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).