1-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]propan-1-one

C18H18N4O2 — CID 163374468

IUPAC1-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC(c2cc3cc(-c4ccccc4O)nnc3[nH]2)C1
InChIInChI=1S/C18H18N4O2/c1-2-17(24)22-9-12(10-22)14-7-11-8-15(20-21-18(11)19-14)13-5-3-4-6-16(13)23/h3-8,12,23H,2,9-10H2,1H3,(H,19,21)
InChIKeyAQDNYNYKUSNEHB-UHFFFAOYSA-N
MW322.37 g/mol
LogP2.67
Rot. Bonds3

About 1-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]propan-1-one

1-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]propan-1-one (PubChem CID 163374468) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is 1-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]propan-1-one
PubChem CID163374468
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC Name1-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC(c2cc3cc(-c4ccccc4O)nnc3[nH]2)C1
InChIInChI=1S/C18H18N4O2/c1-2-17(24)22-9-12(10-22)14-7-11-8-15(20-21-18(11)19-14)13-5-3-4-6-16(13)23/h3-8,12,23H,2,9-10H2,1H3,(H,19,21)
InChIKeyAQDNYNYKUSNEHB-UHFFFAOYSA-N
XLogP2.67
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]propan-1-one?
The IUPAC name of 1-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]propan-1-one (CID 163374468) is 1-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]propan-1-one?
The canonical SMILES for 1-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]propan-1-one is CCC(=O)N1CC(c2cc3cc(-c4ccccc4O)nnc3[nH]2)C1.
What is the InChIKey of 1-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]propan-1-one?
The InChIKey is AQDNYNYKUSNEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2/c1-2-17(24)22-9-12(10-22)14-7-11-8-15(20-21-18(11)19-14)13-5-3-4-6-16(13)23/h3-8,12,23H,2,9-10H2,1H3,(H,19,21).
What are the key properties of 1-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]propan-1-one?
1-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]propan-1-one has a molecular weight of 322.37 g/mol, XLogP of 2.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]propan-1-one is sourced from PubChem (CID 163374468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).