1-[3-[5-chloro-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]morpholin-4-yl]prop-2-en-1-one

C19H17ClN4O3 — CID 177023442

IUPAC1-[3-[5-chloro-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]morpholin-4-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCOCC1c1[nH]c2nnc(-c3ccccc3O)cc2c1Cl
InChIInChI=1S/C19H17ClN4O3/c1-2-16(26)24-7-8-27-10-14(24)18-17(20)12-9-13(22-23-19(12)21-18)11-5-3-4-6-15(11)25/h2-6,9,14,25H,1,7-8,10H2,(H,21,23)
InChIKeyDUFWZUBWZQIFQQ-UHFFFAOYSA-N
MW384.82 g/mol
LogP3.07
Rot. Bonds3

About 1-[3-[5-chloro-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]morpholin-4-yl]prop-2-en-1-one

1-[3-[5-chloro-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]morpholin-4-yl]prop-2-en-1-one (PubChem CID 177023442) has the molecular formula C19H17ClN4O3 and a molecular weight of 384.82 g/mol. Its IUPAC name is 1-[3-[5-chloro-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]morpholin-4-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[5-chloro-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]morpholin-4-yl]prop-2-en-1-one
PubChem CID177023442
Molecular FormulaC19H17ClN4O3
Molecular Weight384.82 g/mol
Exact Mass384.10
IUPAC Name1-[3-[5-chloro-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]morpholin-4-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCOCC1c1[nH]c2nnc(-c3ccccc3O)cc2c1Cl
InChIInChI=1S/C19H17ClN4O3/c1-2-16(26)24-7-8-27-10-14(24)18-17(20)12-9-13(22-23-19(12)21-18)11-5-3-4-6-15(11)25/h2-6,9,14,25H,1,7-8,10H2,(H,21,23)
InChIKeyDUFWZUBWZQIFQQ-UHFFFAOYSA-N
XLogP3.07
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.82
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R,4R,5S)-4-[3-(2-hydroxyphenyl)-5-[(3S)-oxolan-3-yl]-7H-pyrrolo[2,3-c]pyridazin-6-yl]-6-azabicyclo[3.2.0]heptan-6-yl]prop-2-en-1-one
CID 177022843
1-[7-[5-[(2R)-1,4-dioxan-2-yl]-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]prop-2-en-1-one
CID 177023990
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-[3-(2-hydroxyphenyl)-5-(5-oxaspiro[3.4]octan-7-yl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 177023334
1-[(1S)-6-azabicyclo[3.2.0]heptan-6-yl]prop-2-en-1-one;2-[5-(oxolan-3-yl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol
CID 177023273
1-[7-[3-(2-hydroxyphenyl)-5-(1-morpholin-4-ylpropan-2-yl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]prop-2-en-1-one
CID 177023966
1-[(3S)-3-[5-[(3S,4R)-4-fluorooxolan-3-yl]-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 177024194
(2S,4R)-4-[3-(2-hydroxyphenyl)-5-methyl-7H-pyrrolo[2,3-c]pyridazin-6-yl]-N,N-dimethyl-1-prop-2-enoylpyrrolidine-2-carboxamide
CID 177023300
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-[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
(2S,4S)-N-[(E)-4-[3-[5-chloro-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]piperidin-1-yl]-4-oxobut-2-enyl]-4-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-N-methyl-1-prop-2-enoylpyrrolidine-2-carboxamide
CID 177024136
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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-chloro-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]morpholin-4-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[5-chloro-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]morpholin-4-yl]prop-2-en-1-one (CID 177023442) is 1-[3-[5-chloro-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]morpholin-4-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[5-chloro-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]morpholin-4-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[5-chloro-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]morpholin-4-yl]prop-2-en-1-one is C=CC(=O)N1CCOCC1c1[nH]c2nnc(-c3ccccc3O)cc2c1Cl.
What is the InChIKey of 1-[3-[5-chloro-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]morpholin-4-yl]prop-2-en-1-one?
The InChIKey is DUFWZUBWZQIFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O3/c1-2-16(26)24-7-8-27-10-14(24)18-17(20)12-9-13(22-23-19(12)21-18)11-5-3-4-6-15(11)25/h2-6,9,14,25H,1,7-8,10H2,(H,21,23).
What are the key properties of 1-[3-[5-chloro-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]morpholin-4-yl]prop-2-en-1-one?
1-[3-[5-chloro-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]morpholin-4-yl]prop-2-en-1-one has a molecular weight of 384.82 g/mol, XLogP of 3.07, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-chloro-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]morpholin-4-yl]prop-2-en-1-one is sourced from PubChem (CID 177023442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).