1-[3-[3-(2-hydroxyphenyl)-5-(3-methoxypropyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]prop-2-en-1-one

C22H24N4O3 — CID 177024036

IUPAC1-[3-[3-(2-hydroxyphenyl)-5-(3-methoxypropyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(c2[nH]c3nnc(-c4ccccc4O)cc3c2CCCOC)C1
InChIInChI=1S/C22H24N4O3/c1-3-20(28)26-12-14(13-26)21-15(8-6-10-29-2)17-11-18(24-25-22(17)23-21)16-7-4-5-9-19(16)27/h3-5,7,9,11,14,27H,1,6,8,10,12-13H2,2H3,(H,23,25)
InChIKeyRPBHDZJYWLQKOA-UHFFFAOYSA-N
MW392.46 g/mol
LogP3.02
Rot. Bonds7

About 1-[3-[3-(2-hydroxyphenyl)-5-(3-methoxypropyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]prop-2-en-1-one

1-[3-[3-(2-hydroxyphenyl)-5-(3-methoxypropyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]prop-2-en-1-one (PubChem CID 177024036) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is 1-[3-[3-(2-hydroxyphenyl)-5-(3-methoxypropyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[3-(2-hydroxyphenyl)-5-(3-methoxypropyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]prop-2-en-1-one
PubChem CID177024036
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Name1-[3-[3-(2-hydroxyphenyl)-5-(3-methoxypropyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(c2[nH]c3nnc(-c4ccccc4O)cc3c2CCCOC)C1
InChIInChI=1S/C22H24N4O3/c1-3-20(28)26-12-14(13-26)21-15(8-6-10-29-2)17-11-18(24-25-22(17)23-21)16-7-4-5-9-19(16)27/h3-5,7,9,11,14,27H,1,6,8,10,12-13H2,2H3,(H,23,25)
InChIKeyRPBHDZJYWLQKOA-UHFFFAOYSA-N
XLogP3.02
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[3-[3-(2-hydroxyphenyl)-5-(3-methoxypropyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-[5-[(dimethylamino)methyl]-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]prop-2-en-1-one
CID 177023235
2-[3-(2-hydroxyphenyl)-6-(1-prop-2-enoylazetidin-3-yl)-7H-pyrrolo[2,3-c]pyridazin-5-yl]acetonitrile
CID 177022821
1-[3-[5-acetyl-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]prop-2-en-1-one
CID 177023470
1-[3-[5-bromo-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]prop-2-en-1-one
CID 177024027
1-(3-fluoropyrrolidin-1-yl)prop-2-en-1-one;2-[5-(3-methoxypropyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol
CID 177023763
1-[3-[3-(2-hydroxyphenyl)-5-(3-hydroxyprop-1-ynyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]prop-2-en-1-one
CID 177023531
1-[3-[3-(2-hydroxyphenyl)-5-[(3R)-3-methylpiperidin-1-yl]-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]prop-2-en-1-one
CID 177023816
1-[(3S,4S)-4-fluoro-3-[3-(2-hydroxyphenyl)-5-methyl-7H-pyrrolo[2,3-c]pyridazin-6-yl]piperidin-1-yl]prop-2-en-1-one
CID 177024072
1-[(3R)-3-[3-(2-hydroxyphenyl)-5-(oxan-4-yl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 177024008
1-[(3R)-3-[3-(2-hydroxyphenyl)-5-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 177023677
1-[3-[5-bromo-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]ethanone
CID 170549818
1-[3-(azetidin-1-yl)-4-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 177023803

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(2-hydroxyphenyl)-5-(3-methoxypropyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[3-(2-hydroxyphenyl)-5-(3-methoxypropyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]prop-2-en-1-one (CID 177024036) is 1-[3-[3-(2-hydroxyphenyl)-5-(3-methoxypropyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[3-(2-hydroxyphenyl)-5-(3-methoxypropyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[3-(2-hydroxyphenyl)-5-(3-methoxypropyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(c2[nH]c3nnc(-c4ccccc4O)cc3c2CCCOC)C1.
What is the InChIKey of 1-[3-[3-(2-hydroxyphenyl)-5-(3-methoxypropyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]prop-2-en-1-one?
The InChIKey is RPBHDZJYWLQKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-3-20(28)26-12-14(13-26)21-15(8-6-10-29-2)17-11-18(24-25-22(17)23-21)16-7-4-5-9-19(16)27/h3-5,7,9,11,14,27H,1,6,8,10,12-13H2,2H3,(H,23,25).
What are the key properties of 1-[3-[3-(2-hydroxyphenyl)-5-(3-methoxypropyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]prop-2-en-1-one?
1-[3-[3-(2-hydroxyphenyl)-5-(3-methoxypropyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]prop-2-en-1-one has a molecular weight of 392.46 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(2-hydroxyphenyl)-5-(3-methoxypropyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 177024036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).