2-[3-(2-hydroxyphenyl)-6-(1-prop-2-enoylazetidin-3-yl)-7H-pyrrolo[2,3-c]pyridazin-5-yl]acetonitrile

C20H17N5O2 — CID 177022821

IUPAC2-[3-(2-hydroxyphenyl)-6-(1-prop-2-enoylazetidin-3-yl)-7H-pyrrolo[2,3-c]pyridazin-5-yl]acetonitrile
SMILESC=CC(=O)N1CC(c2[nH]c3nnc(-c4ccccc4O)cc3c2CC#N)C1
InChIInChI=1S/C20H17N5O2/c1-2-18(27)25-10-12(11-25)19-13(7-8-21)15-9-16(23-24-20(15)22-19)14-5-3-4-6-17(14)26/h2-6,9,12,26H,1,7,10-11H2,(H,22,24)
InChIKeyFNAWNRIJSXNSBQ-UHFFFAOYSA-N
MW359.39 g/mol
LogP2.51
Rot. Bonds4

About 2-[3-(2-hydroxyphenyl)-6-(1-prop-2-enoylazetidin-3-yl)-7H-pyrrolo[2,3-c]pyridazin-5-yl]acetonitrile

2-[3-(2-hydroxyphenyl)-6-(1-prop-2-enoylazetidin-3-yl)-7H-pyrrolo[2,3-c]pyridazin-5-yl]acetonitrile (PubChem CID 177022821) has the molecular formula C20H17N5O2 and a molecular weight of 359.39 g/mol. Its IUPAC name is 2-[3-(2-hydroxyphenyl)-6-(1-prop-2-enoylazetidin-3-yl)-7H-pyrrolo[2,3-c]pyridazin-5-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-(2-hydroxyphenyl)-6-(1-prop-2-enoylazetidin-3-yl)-7H-pyrrolo[2,3-c]pyridazin-5-yl]acetonitrile
PubChem CID177022821
Molecular FormulaC20H17N5O2
Molecular Weight359.39 g/mol
Exact Mass359.14
IUPAC Name2-[3-(2-hydroxyphenyl)-6-(1-prop-2-enoylazetidin-3-yl)-7H-pyrrolo[2,3-c]pyridazin-5-yl]acetonitrile
SMILESC=CC(=O)N1CC(c2[nH]c3nnc(-c4ccccc4O)cc3c2CC#N)C1
InChIInChI=1S/C20H17N5O2/c1-2-18(27)25-10-12(11-25)19-13(7-8-21)15-9-16(23-24-20(15)22-19)14-5-3-4-6-17(14)26/h2-6,9,12,26H,1,7,10-11H2,(H,22,24)
InChIKeyFNAWNRIJSXNSBQ-UHFFFAOYSA-N
XLogP2.51
TPSA105.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 52.51
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-[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-[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-[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-[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-[(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-(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
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)-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
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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-hydroxyphenyl)-6-(1-prop-2-enoylazetidin-3-yl)-7H-pyrrolo[2,3-c]pyridazin-5-yl]acetonitrile?
The IUPAC name of 2-[3-(2-hydroxyphenyl)-6-(1-prop-2-enoylazetidin-3-yl)-7H-pyrrolo[2,3-c]pyridazin-5-yl]acetonitrile (CID 177022821) is 2-[3-(2-hydroxyphenyl)-6-(1-prop-2-enoylazetidin-3-yl)-7H-pyrrolo[2,3-c]pyridazin-5-yl]acetonitrile.
What is the SMILES notation for 2-[3-(2-hydroxyphenyl)-6-(1-prop-2-enoylazetidin-3-yl)-7H-pyrrolo[2,3-c]pyridazin-5-yl]acetonitrile?
The canonical SMILES for 2-[3-(2-hydroxyphenyl)-6-(1-prop-2-enoylazetidin-3-yl)-7H-pyrrolo[2,3-c]pyridazin-5-yl]acetonitrile is C=CC(=O)N1CC(c2[nH]c3nnc(-c4ccccc4O)cc3c2CC#N)C1.
What is the InChIKey of 2-[3-(2-hydroxyphenyl)-6-(1-prop-2-enoylazetidin-3-yl)-7H-pyrrolo[2,3-c]pyridazin-5-yl]acetonitrile?
The InChIKey is FNAWNRIJSXNSBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O2/c1-2-18(27)25-10-12(11-25)19-13(7-8-21)15-9-16(23-24-20(15)22-19)14-5-3-4-6-17(14)26/h2-6,9,12,26H,1,7,10-11H2,(H,22,24).
What are the key properties of 2-[3-(2-hydroxyphenyl)-6-(1-prop-2-enoylazetidin-3-yl)-7H-pyrrolo[2,3-c]pyridazin-5-yl]acetonitrile?
2-[3-(2-hydroxyphenyl)-6-(1-prop-2-enoylazetidin-3-yl)-7H-pyrrolo[2,3-c]pyridazin-5-yl]acetonitrile has a molecular weight of 359.39 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-hydroxyphenyl)-6-(1-prop-2-enoylazetidin-3-yl)-7H-pyrrolo[2,3-c]pyridazin-5-yl]acetonitrile is sourced from PubChem (CID 177022821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).