2-[[4-amino-7-(3-ethynyl-2H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile

C21H15N5O — CID 162528877

IUPAC2-[[4-amino-7-(3-ethynyl-2H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile
SMILESC#Cc1[nH]nc2ccc(-c3ccc(N)c4c3CN(CC(=C)C#N)C4=O)cc12
InChIInChI=1S/C21H15N5O/c1-3-18-15-8-13(4-7-19(15)25-24-18)14-5-6-17(23)20-16(14)11-26(21(20)27)10-12(2)9-22/h1,4-8H,2,10-11,23H2,(H,24,25)
InChIKeyDMRFZWPYJWCYCX-UHFFFAOYSA-N
MW353.39 g/mol
LogP2.83
Rot. Bonds3

About 2-[[4-amino-7-(3-ethynyl-2H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile

2-[[4-amino-7-(3-ethynyl-2H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile (PubChem CID 162528877) has the molecular formula C21H15N5O and a molecular weight of 353.39 g/mol. Its IUPAC name is 2-[[4-amino-7-(3-ethynyl-2H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile.

Molecular Properties

Compound Name2-[[4-amino-7-(3-ethynyl-2H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile
PubChem CID162528877
Molecular FormulaC21H15N5O
Molecular Weight353.39 g/mol
Exact Mass353.13
IUPAC Name2-[[4-amino-7-(3-ethynyl-2H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile
SMILESC#Cc1[nH]nc2ccc(-c3ccc(N)c4c3CN(CC(=C)C#N)C4=O)cc12
InChIInChI=1S/C21H15N5O/c1-3-18-15-8-13(4-7-19(15)25-24-18)14-5-6-17(23)20-16(14)11-26(21(20)27)10-12(2)9-22/h1,4-8H,2,10-11,23H2,(H,24,25)
InChIKeyDMRFZWPYJWCYCX-UHFFFAOYSA-N
XLogP2.83
TPSA98.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-7-(3-ethynyl-2H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile?
The IUPAC name of 2-[[4-amino-7-(3-ethynyl-2H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile (CID 162528877) is 2-[[4-amino-7-(3-ethynyl-2H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile.
What is the SMILES notation for 2-[[4-amino-7-(3-ethynyl-2H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile?
The canonical SMILES for 2-[[4-amino-7-(3-ethynyl-2H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile is C#Cc1[nH]nc2ccc(-c3ccc(N)c4c3CN(CC(=C)C#N)C4=O)cc12.
What is the InChIKey of 2-[[4-amino-7-(3-ethynyl-2H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile?
The InChIKey is DMRFZWPYJWCYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N5O/c1-3-18-15-8-13(4-7-19(15)25-24-18)14-5-6-17(23)20-16(14)11-26(21(20)27)10-12(2)9-22/h1,4-8H,2,10-11,23H2,(H,24,25).
What are the key properties of 2-[[4-amino-7-(3-ethynyl-2H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile?
2-[[4-amino-7-(3-ethynyl-2H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile has a molecular weight of 353.39 g/mol, XLogP of 2.83, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-7-(3-ethynyl-2H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile is sourced from PubChem (CID 162528877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).