2-[7-(2,2-dimethylpiperidin-4-yl)pyrrolo[2,3-c]pyridazin-3-yl]-5-(triazol-1-yl)phenol

C21H23N7O — CID 167449824

IUPAC2-[7-(2,2-dimethylpiperidin-4-yl)pyrrolo[2,3-c]pyridazin-3-yl]-5-(triazol-1-yl)phenol
SMILESCC1(C)CC(n2ccc3cc(-c4ccc(-n5ccnn5)cc4O)nnc32)CCN1
InChIInChI=1S/C21H23N7O/c1-21(2)13-16(5-7-22-21)27-9-6-14-11-18(24-25-20(14)27)17-4-3-15(12-19(17)29)28-10-8-23-26-28/h3-4,6,8-12,16,22,29H,5,7,13H2,1-2H3
InChIKeyLLPZXGZIKKDBMJ-UHFFFAOYSA-N
MW389.46 g/mol
LogP3.09
Rot. Bonds3

About 2-[7-(2,2-dimethylpiperidin-4-yl)pyrrolo[2,3-c]pyridazin-3-yl]-5-(triazol-1-yl)phenol

2-[7-(2,2-dimethylpiperidin-4-yl)pyrrolo[2,3-c]pyridazin-3-yl]-5-(triazol-1-yl)phenol (PubChem CID 167449824) has the molecular formula C21H23N7O and a molecular weight of 389.46 g/mol. Its IUPAC name is 2-[7-(2,2-dimethylpiperidin-4-yl)pyrrolo[2,3-c]pyridazin-3-yl]-5-(triazol-1-yl)phenol.

Molecular Properties

Compound Name2-[7-(2,2-dimethylpiperidin-4-yl)pyrrolo[2,3-c]pyridazin-3-yl]-5-(triazol-1-yl)phenol
PubChem CID167449824
Molecular FormulaC21H23N7O
Molecular Weight389.46 g/mol
Exact Mass389.20
IUPAC Name2-[7-(2,2-dimethylpiperidin-4-yl)pyrrolo[2,3-c]pyridazin-3-yl]-5-(triazol-1-yl)phenol
SMILESCC1(C)CC(n2ccc3cc(-c4ccc(-n5ccnn5)cc4O)nnc32)CCN1
InChIInChI=1S/C21H23N7O/c1-21(2)13-16(5-7-22-21)27-9-6-14-11-18(24-25-20(14)27)17-4-3-15(12-19(17)29)28-10-8-23-26-28/h3-4,6,8-12,16,22,29H,5,7,13H2,1-2H3
InChIKeyLLPZXGZIKKDBMJ-UHFFFAOYSA-N
XLogP3.09
TPSA93.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(2,2-dimethylpiperidin-4-yl)pyrrolo[2,3-c]pyridazin-3-yl]-5-(triazol-1-yl)phenol?
The IUPAC name of 2-[7-(2,2-dimethylpiperidin-4-yl)pyrrolo[2,3-c]pyridazin-3-yl]-5-(triazol-1-yl)phenol (CID 167449824) is 2-[7-(2,2-dimethylpiperidin-4-yl)pyrrolo[2,3-c]pyridazin-3-yl]-5-(triazol-1-yl)phenol.
What is the SMILES notation for 2-[7-(2,2-dimethylpiperidin-4-yl)pyrrolo[2,3-c]pyridazin-3-yl]-5-(triazol-1-yl)phenol?
The canonical SMILES for 2-[7-(2,2-dimethylpiperidin-4-yl)pyrrolo[2,3-c]pyridazin-3-yl]-5-(triazol-1-yl)phenol is CC1(C)CC(n2ccc3cc(-c4ccc(-n5ccnn5)cc4O)nnc32)CCN1.
What is the InChIKey of 2-[7-(2,2-dimethylpiperidin-4-yl)pyrrolo[2,3-c]pyridazin-3-yl]-5-(triazol-1-yl)phenol?
The InChIKey is LLPZXGZIKKDBMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O/c1-21(2)13-16(5-7-22-21)27-9-6-14-11-18(24-25-20(14)27)17-4-3-15(12-19(17)29)28-10-8-23-26-28/h3-4,6,8-12,16,22,29H,5,7,13H2,1-2H3.
What are the key properties of 2-[7-(2,2-dimethylpiperidin-4-yl)pyrrolo[2,3-c]pyridazin-3-yl]-5-(triazol-1-yl)phenol?
2-[7-(2,2-dimethylpiperidin-4-yl)pyrrolo[2,3-c]pyridazin-3-yl]-5-(triazol-1-yl)phenol has a molecular weight of 389.46 g/mol, XLogP of 3.09, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(2,2-dimethylpiperidin-4-yl)pyrrolo[2,3-c]pyridazin-3-yl]-5-(triazol-1-yl)phenol is sourced from PubChem (CID 167449824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).