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

C19H16N6O — CID 166913688

IUPAC2-[[7-(1-amino-3-methylpyrazolo[3,4-c]pyridin-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile
SMILESC=C(C#N)CN1Cc2c(cccc2-c2cc3c(C)nn(N)c3cn2)C1=O
InChIInChI=1S/C19H16N6O/c1-11(7-20)9-24-10-16-13(4-3-5-14(16)19(24)26)17-6-15-12(2)23-25(21)18(15)8-22-17/h3-6,8H,1,9-10,21H2,2H3
InChIKeyVAAIUSRMSUSIEA-UHFFFAOYSA-N
MW344.38 g/mol
LogP2.16
Rot. Bonds3

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

2-[[7-(1-amino-3-methylpyrazolo[3,4-c]pyridin-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile (PubChem CID 166913688) has the molecular formula C19H16N6O and a molecular weight of 344.38 g/mol. Its IUPAC name is 2-[[7-(1-amino-3-methylpyrazolo[3,4-c]pyridin-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile.

Molecular Properties

Compound Name2-[[7-(1-amino-3-methylpyrazolo[3,4-c]pyridin-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile
PubChem CID166913688
Molecular FormulaC19H16N6O
Molecular Weight344.38 g/mol
Exact Mass344.14
IUPAC Name2-[[7-(1-amino-3-methylpyrazolo[3,4-c]pyridin-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile
SMILESC=C(C#N)CN1Cc2c(cccc2-c2cc3c(C)nn(N)c3cn2)C1=O
InChIInChI=1S/C19H16N6O/c1-11(7-20)9-24-10-16-13(4-3-5-14(16)19(24)26)17-6-15-12(2)23-25(21)18(15)8-22-17/h3-6,8H,1,9-10,21H2,2H3
InChIKeyVAAIUSRMSUSIEA-UHFFFAOYSA-N
XLogP2.16
TPSA100.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[7-(1-amino-3-methylpyrazolo[3,4-c]pyridin-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile?
The IUPAC name of 2-[[7-(1-amino-3-methylpyrazolo[3,4-c]pyridin-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile (CID 166913688) is 2-[[7-(1-amino-3-methylpyrazolo[3,4-c]pyridin-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile.
What is the SMILES notation for 2-[[7-(1-amino-3-methylpyrazolo[3,4-c]pyridin-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile?
The canonical SMILES for 2-[[7-(1-amino-3-methylpyrazolo[3,4-c]pyridin-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile is C=C(C#N)CN1Cc2c(cccc2-c2cc3c(C)nn(N)c3cn2)C1=O.
What is the InChIKey of 2-[[7-(1-amino-3-methylpyrazolo[3,4-c]pyridin-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile?
The InChIKey is VAAIUSRMSUSIEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6O/c1-11(7-20)9-24-10-16-13(4-3-5-14(16)19(24)26)17-6-15-12(2)23-25(21)18(15)8-22-17/h3-6,8H,1,9-10,21H2,2H3.
What are the key properties of 2-[[7-(1-amino-3-methylpyrazolo[3,4-c]pyridin-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile?
2-[[7-(1-amino-3-methylpyrazolo[3,4-c]pyridin-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile has a molecular weight of 344.38 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-(1-amino-3-methylpyrazolo[3,4-c]pyridin-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile is sourced from PubChem (CID 166913688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).