2-butan-2-yl-N-(4-cyano-1-pyridin-2-ylpyrazol-5-yl)-1,3-dioxoisoindole-5-carboxamide

C22H18N6O3 — CID 108760938

IUPAC2-butan-2-yl-N-(4-cyano-1-pyridin-2-ylpyrazol-5-yl)-1,3-dioxoisoindole-5-carboxamide
SMILESCCC(C)N1C(=O)c2ccc(C(=O)Nc3c(C#N)cnn3-c3ccccn3)cc2C1=O
InChIInChI=1S/C22H18N6O3/c1-3-13(2)27-21(30)16-8-7-14(10-17(16)22(27)31)20(29)26-19-15(11-23)12-25-28(19)18-6-4-5-9-24-18/h4-10,12-13H,3H2,1-2H3,(H,26,29)
InChIKeyNSEXTQKPFRYMIB-UHFFFAOYSA-N
MW414.43 g/mol
LogP2.79
Rot. Bonds5

About 2-butan-2-yl-N-(4-cyano-1-pyridin-2-ylpyrazol-5-yl)-1,3-dioxoisoindole-5-carboxamide

2-butan-2-yl-N-(4-cyano-1-pyridin-2-ylpyrazol-5-yl)-1,3-dioxoisoindole-5-carboxamide (PubChem CID 108760938) has the molecular formula C22H18N6O3 and a molecular weight of 414.43 g/mol. Its IUPAC name is 2-butan-2-yl-N-(4-cyano-1-pyridin-2-ylpyrazol-5-yl)-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

Compound Name2-butan-2-yl-N-(4-cyano-1-pyridin-2-ylpyrazol-5-yl)-1,3-dioxoisoindole-5-carboxamide
PubChem CID108760938
Molecular FormulaC22H18N6O3
Molecular Weight414.43 g/mol
Exact Mass414.14
IUPAC Name2-butan-2-yl-N-(4-cyano-1-pyridin-2-ylpyrazol-5-yl)-1,3-dioxoisoindole-5-carboxamide
SMILESCCC(C)N1C(=O)c2ccc(C(=O)Nc3c(C#N)cnn3-c3ccccn3)cc2C1=O
InChIInChI=1S/C22H18N6O3/c1-3-13(2)27-21(30)16-8-7-14(10-17(16)22(27)31)20(29)26-19-15(11-23)12-25-28(19)18-6-4-5-9-24-18/h4-10,12-13H,3H2,1-2H3,(H,26,29)
InChIKeyNSEXTQKPFRYMIB-UHFFFAOYSA-N
XLogP2.79
TPSA120.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-N-(4-cyano-1-pyridin-2-ylpyrazol-5-yl)-1,3-dioxoisoindole-5-carboxamide?
The IUPAC name of 2-butan-2-yl-N-(4-cyano-1-pyridin-2-ylpyrazol-5-yl)-1,3-dioxoisoindole-5-carboxamide (CID 108760938) is 2-butan-2-yl-N-(4-cyano-1-pyridin-2-ylpyrazol-5-yl)-1,3-dioxoisoindole-5-carboxamide.
What is the SMILES notation for 2-butan-2-yl-N-(4-cyano-1-pyridin-2-ylpyrazol-5-yl)-1,3-dioxoisoindole-5-carboxamide?
The canonical SMILES for 2-butan-2-yl-N-(4-cyano-1-pyridin-2-ylpyrazol-5-yl)-1,3-dioxoisoindole-5-carboxamide is CCC(C)N1C(=O)c2ccc(C(=O)Nc3c(C#N)cnn3-c3ccccn3)cc2C1=O.
What is the InChIKey of 2-butan-2-yl-N-(4-cyano-1-pyridin-2-ylpyrazol-5-yl)-1,3-dioxoisoindole-5-carboxamide?
The InChIKey is NSEXTQKPFRYMIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O3/c1-3-13(2)27-21(30)16-8-7-14(10-17(16)22(27)31)20(29)26-19-15(11-23)12-25-28(19)18-6-4-5-9-24-18/h4-10,12-13H,3H2,1-2H3,(H,26,29).
What are the key properties of 2-butan-2-yl-N-(4-cyano-1-pyridin-2-ylpyrazol-5-yl)-1,3-dioxoisoindole-5-carboxamide?
2-butan-2-yl-N-(4-cyano-1-pyridin-2-ylpyrazol-5-yl)-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 414.43 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-N-(4-cyano-1-pyridin-2-ylpyrazol-5-yl)-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 108760938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).