2-[[7-(1-methylpyrazolo[4,3-c]pyridin-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile

C19H15N5O — CID 162528921

IUPAC2-[[7-(1-methylpyrazolo[4,3-c]pyridin-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile
SMILESC=C(C#N)CN1Cc2c(cccc2-c2cc3c(cn2)cnn3C)C1=O
InChIInChI=1S/C19H15N5O/c1-12(7-20)10-24-11-16-14(4-3-5-15(16)19(24)25)17-6-18-13(8-21-17)9-22-23(18)2/h3-6,8-9H,1,10-11H2,2H3
InChIKeyQMUANAQHDSKYBI-UHFFFAOYSA-N
MW329.36 g/mol
LogP2.67
Rot. Bonds3

About 2-[[7-(1-methylpyrazolo[4,3-c]pyridin-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile

2-[[7-(1-methylpyrazolo[4,3-c]pyridin-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile (PubChem CID 162528921) has the molecular formula C19H15N5O and a molecular weight of 329.36 g/mol. Its IUPAC name is 2-[[7-(1-methylpyrazolo[4,3-c]pyridin-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile.

Molecular Properties

Compound Name2-[[7-(1-methylpyrazolo[4,3-c]pyridin-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile
PubChem CID162528921
Molecular FormulaC19H15N5O
Molecular Weight329.36 g/mol
Exact Mass329.13
IUPAC Name2-[[7-(1-methylpyrazolo[4,3-c]pyridin-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile
SMILESC=C(C#N)CN1Cc2c(cccc2-c2cc3c(cn2)cnn3C)C1=O
InChIInChI=1S/C19H15N5O/c1-12(7-20)10-24-11-16-14(4-3-5-15(16)19(24)25)17-6-18-13(8-21-17)9-22-23(18)2/h3-6,8-9H,1,10-11H2,2H3
InChIKeyQMUANAQHDSKYBI-UHFFFAOYSA-N
XLogP2.67
TPSA74.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methylpyrazolo[4,3-c]pyridin-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile?
The IUPAC name of 2-[[7-(1-methylpyrazolo[4,3-c]pyridin-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile (CID 162528921) is 2-[[7-(1-methylpyrazolo[4,3-c]pyridin-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile.
What is the SMILES notation for 2-[[7-(1-methylpyrazolo[4,3-c]pyridin-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile?
The canonical SMILES for 2-[[7-(1-methylpyrazolo[4,3-c]pyridin-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile is C=C(C#N)CN1Cc2c(cccc2-c2cc3c(cn2)cnn3C)C1=O.
What is the InChIKey of 2-[[7-(1-methylpyrazolo[4,3-c]pyridin-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile?
The InChIKey is QMUANAQHDSKYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O/c1-12(7-20)10-24-11-16-14(4-3-5-15(16)19(24)25)17-6-18-13(8-21-17)9-22-23(18)2/h3-6,8-9H,1,10-11H2,2H3.
What are the key properties of 2-[[7-(1-methylpyrazolo[4,3-c]pyridin-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile?
2-[[7-(1-methylpyrazolo[4,3-c]pyridin-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile has a molecular weight of 329.36 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-(1-methylpyrazolo[4,3-c]pyridin-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile is sourced from PubChem (CID 162528921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).