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

C21H18N4O3 — CID 177023531

IUPAC1-[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
SMILESC=CC(=O)N1CC(c2[nH]c3nnc(-c4ccccc4O)cc3c2C#CCO)C1
InChIInChI=1S/C21H18N4O3/c1-2-19(28)25-11-13(12-25)20-14(7-5-9-26)16-10-17(23-24-21(16)22-20)15-6-3-4-8-18(15)27/h2-4,6,8,10,13,26-27H,1,9,11-12H2,(H,22,24)
InChIKeyCSWMPXQRONQXDO-UHFFFAOYSA-N
MW374.40 g/mol
LogP1.79
Rot. Bonds3

About 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

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 (PubChem CID 177023531) has the molecular formula C21H18N4O3 and a molecular weight of 374.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID177023531
Molecular FormulaC21H18N4O3
Molecular Weight374.40 g/mol
Exact Mass374.14
IUPAC Name1-[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
SMILESC=CC(=O)N1CC(c2[nH]c3nnc(-c4ccccc4O)cc3c2C#CCO)C1
InChIInChI=1S/C21H18N4O3/c1-2-19(28)25-11-13(12-25)20-14(7-5-9-26)16-10-17(23-24-21(16)22-20)15-6-3-4-8-18(15)27/h2-4,6,8,10,13,26-27H,1,9,11-12H2,(H,22,24)
InChIKeyCSWMPXQRONQXDO-UHFFFAOYSA-N
XLogP1.79
TPSA102.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
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-[(dimethylamino)methyl]-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]prop-2-en-1-one
CID 177023235
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
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-[(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
2-(5-bromo-7H-pyrrolo[2,3-c]pyridazin-3-yl)phenol;1-pyrrolidin-1-ylprop-2-en-1-one
CID 177024163
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-[(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-[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
1-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]piperidin-1-yl]prop-2-en-1-one
CID 177023632

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)N1CC(c2[nH]c3nnc(-c4ccccc4O)cc3c2C#CCO)C1.
What is the InChIKey of 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?
The InChIKey is CSWMPXQRONQXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3/c1-2-19(28)25-11-13(12-25)20-14(7-5-9-26)16-10-17(23-24-21(16)22-20)15-6-3-4-8-18(15)27/h2-4,6,8,10,13,26-27H,1,9,11-12H2,(H,22,24).
What are the key properties of 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?
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 has a molecular weight of 374.40 g/mol, XLogP of 1.79, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177023531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).