6-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]-3-oxo-1H-isoindole-1-carbonitrile

C16H17N5O — CID 110448453

IUPAC6-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]-3-oxo-1H-isoindole-1-carbonitrile
SMILESCN(C)c1ccc2c(c1)C(C#N)N(Cc1cnn(C)c1)C2=O
InChIInChI=1S/C16H17N5O/c1-19(2)12-4-5-13-14(6-12)15(7-17)21(16(13)22)10-11-8-18-20(3)9-11/h4-6,8-9,15H,10H2,1-3H3
InChIKeyACRJQACZLFRGCF-UHFFFAOYSA-N
MW295.35 g/mol
LogP1.71
Rot. Bonds3

About 6-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]-3-oxo-1H-isoindole-1-carbonitrile

6-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]-3-oxo-1H-isoindole-1-carbonitrile (PubChem CID 110448453) has the molecular formula C16H17N5O and a molecular weight of 295.35 g/mol. Its IUPAC name is 6-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]-3-oxo-1H-isoindole-1-carbonitrile.

Molecular Properties

Compound Name6-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]-3-oxo-1H-isoindole-1-carbonitrile
PubChem CID110448453
Molecular FormulaC16H17N5O
Molecular Weight295.35 g/mol
Exact Mass295.14
IUPAC Name6-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]-3-oxo-1H-isoindole-1-carbonitrile
SMILESCN(C)c1ccc2c(c1)C(C#N)N(Cc1cnn(C)c1)C2=O
InChIInChI=1S/C16H17N5O/c1-19(2)12-4-5-13-14(6-12)15(7-17)21(16(13)22)10-11-8-18-20(3)9-11/h4-6,8-9,15H,10H2,1-3H3
InChIKeyACRJQACZLFRGCF-UHFFFAOYSA-N
XLogP1.71
TPSA65.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]-3-oxo-1H-isoindole-1-carbonitrile?
The IUPAC name of 6-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]-3-oxo-1H-isoindole-1-carbonitrile (CID 110448453) is 6-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]-3-oxo-1H-isoindole-1-carbonitrile.
What is the SMILES notation for 6-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]-3-oxo-1H-isoindole-1-carbonitrile?
The canonical SMILES for 6-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]-3-oxo-1H-isoindole-1-carbonitrile is CN(C)c1ccc2c(c1)C(C#N)N(Cc1cnn(C)c1)C2=O.
What is the InChIKey of 6-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]-3-oxo-1H-isoindole-1-carbonitrile?
The InChIKey is ACRJQACZLFRGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O/c1-19(2)12-4-5-13-14(6-12)15(7-17)21(16(13)22)10-11-8-18-20(3)9-11/h4-6,8-9,15H,10H2,1-3H3.
What are the key properties of 6-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]-3-oxo-1H-isoindole-1-carbonitrile?
6-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]-3-oxo-1H-isoindole-1-carbonitrile has a molecular weight of 295.35 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]-3-oxo-1H-isoindole-1-carbonitrile is sourced from PubChem (CID 110448453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).