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

C19H15N5O — CID 162528289

IUPAC2-[[7-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile
SMILESC=C(C#N)CN1Cc2c(cccc2-c2cc3c(C)[nH]nc3cn2)C1=O
InChIInChI=1S/C19H15N5O/c1-11(7-20)9-24-10-16-13(4-3-5-14(16)19(24)25)17-6-15-12(2)22-23-18(15)8-21-17/h3-6,8H,1,9-10H2,2H3,(H,22,23)
InChIKeyBXZJQZCCGYZFQX-UHFFFAOYSA-N
MW329.36 g/mol
LogP2.97
Rot. Bonds3

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

2-[[7-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile (PubChem CID 162528289) has the molecular formula C19H15N5O and a molecular weight of 329.36 g/mol. Its IUPAC name is 2-[[7-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile.

Molecular Properties

Compound Name2-[[7-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile
PubChem CID162528289
Molecular FormulaC19H15N5O
Molecular Weight329.36 g/mol
Exact Mass329.13
IUPAC Name2-[[7-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile
SMILESC=C(C#N)CN1Cc2c(cccc2-c2cc3c(C)[nH]nc3cn2)C1=O
InChIInChI=1S/C19H15N5O/c1-11(7-20)9-24-10-16-13(4-3-5-14(16)19(24)25)17-6-15-12(2)22-23-18(15)8-21-17/h3-6,8H,1,9-10H2,2H3,(H,22,23)
InChIKeyBXZJQZCCGYZFQX-UHFFFAOYSA-N
XLogP2.97
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile?
The IUPAC name of 2-[[7-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile (CID 162528289) is 2-[[7-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile.
What is the SMILES notation for 2-[[7-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile?
The canonical SMILES for 2-[[7-(3-methyl-2H-pyrazolo[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)[nH]nc3cn2)C1=O.
What is the InChIKey of 2-[[7-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile?
The InChIKey is BXZJQZCCGYZFQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O/c1-11(7-20)9-24-10-16-13(4-3-5-14(16)19(24)25)17-6-15-12(2)22-23-18(15)8-21-17/h3-6,8H,1,9-10H2,2H3,(H,22,23).
What are the key properties of 2-[[7-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile?
2-[[7-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile has a molecular weight of 329.36 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile is sourced from PubChem (CID 162528289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).