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

C21H19N5O — CID 162528936

IUPAC2-[[4-amino-7-(3,7-dimethyl-2H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile
SMILESC=C(C#N)CN1Cc2c(-c3cc(C)c4n[nH]c(C)c4c3)ccc(N)c2C1=O
InChIInChI=1S/C21H19N5O/c1-11(8-22)9-26-10-17-15(4-5-18(23)19(17)21(26)27)14-6-12(2)20-16(7-14)13(3)24-25-20/h4-7H,1,9-10,23H2,2-3H3,(H,24,25)
InChIKeyJYTADJKXZOZWGZ-UHFFFAOYSA-N
MW357.42 g/mol
LogP3.46
Rot. Bonds3

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

2-[[4-amino-7-(3,7-dimethyl-2H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile (PubChem CID 162528936) has the molecular formula C21H19N5O and a molecular weight of 357.42 g/mol. Its IUPAC name is 2-[[4-amino-7-(3,7-dimethyl-2H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile.

Molecular Properties

Compound Name2-[[4-amino-7-(3,7-dimethyl-2H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile
PubChem CID162528936
Molecular FormulaC21H19N5O
Molecular Weight357.42 g/mol
Exact Mass357.16
IUPAC Name2-[[4-amino-7-(3,7-dimethyl-2H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile
SMILESC=C(C#N)CN1Cc2c(-c3cc(C)c4n[nH]c(C)c4c3)ccc(N)c2C1=O
InChIInChI=1S/C21H19N5O/c1-11(8-22)9-26-10-17-15(4-5-18(23)19(17)21(26)27)14-6-12(2)20-16(7-14)13(3)24-25-20/h4-7H,1,9-10,23H2,2-3H3,(H,24,25)
InChIKeyJYTADJKXZOZWGZ-UHFFFAOYSA-N
XLogP3.46
TPSA98.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 53.46
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-7-(3,7-dimethyl-2H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile?
The IUPAC name of 2-[[4-amino-7-(3,7-dimethyl-2H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile (CID 162528936) is 2-[[4-amino-7-(3,7-dimethyl-2H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile.
What is the SMILES notation for 2-[[4-amino-7-(3,7-dimethyl-2H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile?
The canonical SMILES for 2-[[4-amino-7-(3,7-dimethyl-2H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile is C=C(C#N)CN1Cc2c(-c3cc(C)c4n[nH]c(C)c4c3)ccc(N)c2C1=O.
What is the InChIKey of 2-[[4-amino-7-(3,7-dimethyl-2H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile?
The InChIKey is JYTADJKXZOZWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O/c1-11(8-22)9-26-10-17-15(4-5-18(23)19(17)21(26)27)14-6-12(2)20-16(7-14)13(3)24-25-20/h4-7H,1,9-10,23H2,2-3H3,(H,24,25).
What are the key properties of 2-[[4-amino-7-(3,7-dimethyl-2H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile?
2-[[4-amino-7-(3,7-dimethyl-2H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile has a molecular weight of 357.42 g/mol, XLogP of 3.46, 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-(3,7-dimethyl-2H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile is sourced from PubChem (CID 162528936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).