2-(5-bromo-7H-pyrrolo[2,3-c]pyridazin-3-yl)phenol;1-pyrrolidin-1-ylprop-2-en-1-one

C19H19BrN4O2 — CID 177024163

IUPAC2-(5-bromo-7H-pyrrolo[2,3-c]pyridazin-3-yl)phenol;1-pyrrolidin-1-ylprop-2-en-1-one
SMILESC=CC(=O)N1CCCC1.Oc1ccccc1-c1cc2c(Br)c[nH]c2nn1
InChIInChI=1S/C12H8BrN3O.C7H11NO/c13-9-6-14-12-8(9)5-10(15-16-12)7-3-1-2-4-11(7)17;1-2-7(9)8-5-3-4-6-8/h1-6,17H,(H,14,16);2H,1,3-6H2
InChIKeyBGYKQKHSJSOUSI-UHFFFAOYSA-N
MW415.29 g/mol
LogP3.89
Rot. Bonds2

About 2-(5-bromo-7H-pyrrolo[2,3-c]pyridazin-3-yl)phenol;1-pyrrolidin-1-ylprop-2-en-1-one

2-(5-bromo-7H-pyrrolo[2,3-c]pyridazin-3-yl)phenol;1-pyrrolidin-1-ylprop-2-en-1-one (PubChem CID 177024163) has the molecular formula C19H19BrN4O2 and a molecular weight of 415.29 g/mol. Its IUPAC name is 2-(5-bromo-7H-pyrrolo[2,3-c]pyridazin-3-yl)phenol;1-pyrrolidin-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name2-(5-bromo-7H-pyrrolo[2,3-c]pyridazin-3-yl)phenol;1-pyrrolidin-1-ylprop-2-en-1-one
PubChem CID177024163
Molecular FormulaC19H19BrN4O2
Molecular Weight415.29 g/mol
Exact Mass414.07
IUPAC Name2-(5-bromo-7H-pyrrolo[2,3-c]pyridazin-3-yl)phenol;1-pyrrolidin-1-ylprop-2-en-1-one
SMILESC=CC(=O)N1CCCC1.Oc1ccccc1-c1cc2c(Br)c[nH]c2nn1
InChIInChI=1S/C12H8BrN3O.C7H11NO/c13-9-6-14-12-8(9)5-10(15-16-12)7-3-1-2-4-11(7)17;1-2-7(9)8-5-3-4-6-8/h1-6,17H,(H,14,16);2H,1,3-6H2
InChIKeyBGYKQKHSJSOUSI-UHFFFAOYSA-N
XLogP3.89
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.29
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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
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-[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-(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-[4-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]piperidin-1-yl]prop-2-en-1-one
CID 177023083
1-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]piperidin-1-yl]prop-2-en-1-one
CID 177023632
2-[3-(2-hydroxyphenyl)-6-(1-prop-2-enoylazetidin-3-yl)-7H-pyrrolo[2,3-c]pyridazin-5-yl]acetonitrile
CID 177022821
1-[4-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-5-yl]piperidin-1-yl]ethanone
CID 163374374
2-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-5-yl]azetidin-1-yl]-2-oxoacetic acid
CID 163374448
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-[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

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-7H-pyrrolo[2,3-c]pyridazin-3-yl)phenol;1-pyrrolidin-1-ylprop-2-en-1-one?
The IUPAC name of 2-(5-bromo-7H-pyrrolo[2,3-c]pyridazin-3-yl)phenol;1-pyrrolidin-1-ylprop-2-en-1-one (CID 177024163) is 2-(5-bromo-7H-pyrrolo[2,3-c]pyridazin-3-yl)phenol;1-pyrrolidin-1-ylprop-2-en-1-one.
What is the SMILES notation for 2-(5-bromo-7H-pyrrolo[2,3-c]pyridazin-3-yl)phenol;1-pyrrolidin-1-ylprop-2-en-1-one?
The canonical SMILES for 2-(5-bromo-7H-pyrrolo[2,3-c]pyridazin-3-yl)phenol;1-pyrrolidin-1-ylprop-2-en-1-one is C=CC(=O)N1CCCC1.Oc1ccccc1-c1cc2c(Br)c[nH]c2nn1.
What is the InChIKey of 2-(5-bromo-7H-pyrrolo[2,3-c]pyridazin-3-yl)phenol;1-pyrrolidin-1-ylprop-2-en-1-one?
The InChIKey is BGYKQKHSJSOUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrN3O.C7H11NO/c13-9-6-14-12-8(9)5-10(15-16-12)7-3-1-2-4-11(7)17;1-2-7(9)8-5-3-4-6-8/h1-6,17H,(H,14,16);2H,1,3-6H2.
What are the key properties of 2-(5-bromo-7H-pyrrolo[2,3-c]pyridazin-3-yl)phenol;1-pyrrolidin-1-ylprop-2-en-1-one?
2-(5-bromo-7H-pyrrolo[2,3-c]pyridazin-3-yl)phenol;1-pyrrolidin-1-ylprop-2-en-1-one has a molecular weight of 415.29 g/mol, XLogP of 3.89, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-7H-pyrrolo[2,3-c]pyridazin-3-yl)phenol;1-pyrrolidin-1-ylprop-2-en-1-one is sourced from PubChem (CID 177024163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).