2-cyano-3-oxo-3-[7-(2-oxobutanoylamino)-1-phenyl-4H-indeno[2,1-d]pyrazol-3-yl]-N-phenylpropanamide

C30H23N5O4 — CID 54495815

IUPAC2-cyano-3-oxo-3-[7-(2-oxobutanoylamino)-1-phenyl-4H-indeno[2,1-d]pyrazol-3-yl]-N-phenylpropanamide
SMILESCCC(=O)C(=O)Nc1ccc2c(c1)-c1c(c(C(=O)C(C#N)C(=O)Nc3ccccc3)nn1-c1ccccc1)C2
InChIInChI=1S/C30H23N5O4/c1-2-25(36)30(39)33-20-14-13-18-15-23-26(28(37)24(17-31)29(38)32-19-9-5-3-6-10-19)34-35(27(23)22(18)16-20)21-11-7-4-8-12-21/h3-14,16,24H,2,15H2,1H3,(H,32,38)(H,33,39)
InChIKeyXYZXFPQZOJXZFF-UHFFFAOYSA-N
MW517.55 g/mol
LogP4.32
Rot. Bonds8

About 2-cyano-3-oxo-3-[7-(2-oxobutanoylamino)-1-phenyl-4H-indeno[2,1-d]pyrazol-3-yl]-N-phenylpropanamide

2-cyano-3-oxo-3-[7-(2-oxobutanoylamino)-1-phenyl-4H-indeno[2,1-d]pyrazol-3-yl]-N-phenylpropanamide (PubChem CID 54495815) has the molecular formula C30H23N5O4 and a molecular weight of 517.55 g/mol. Its IUPAC name is 2-cyano-3-oxo-3-[7-(2-oxobutanoylamino)-1-phenyl-4H-indeno[2,1-d]pyrazol-3-yl]-N-phenylpropanamide.

Molecular Properties

Compound Name2-cyano-3-oxo-3-[7-(2-oxobutanoylamino)-1-phenyl-4H-indeno[2,1-d]pyrazol-3-yl]-N-phenylpropanamide
PubChem CID54495815
Molecular FormulaC30H23N5O4
Molecular Weight517.55 g/mol
Exact Mass517.18
IUPAC Name2-cyano-3-oxo-3-[7-(2-oxobutanoylamino)-1-phenyl-4H-indeno[2,1-d]pyrazol-3-yl]-N-phenylpropanamide
SMILESCCC(=O)C(=O)Nc1ccc2c(c1)-c1c(c(C(=O)C(C#N)C(=O)Nc3ccccc3)nn1-c1ccccc1)C2
InChIInChI=1S/C30H23N5O4/c1-2-25(36)30(39)33-20-14-13-18-15-23-26(28(37)24(17-31)29(38)32-19-9-5-3-6-10-19)34-35(27(23)22(18)16-20)21-11-7-4-8-12-21/h3-14,16,24H,2,15H2,1H3,(H,32,38)(H,33,39)
InChIKeyXYZXFPQZOJXZFF-UHFFFAOYSA-N
XLogP4.32
TPSA133.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.55
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-oxo-3-[7-(2-oxobutanoylamino)-1-phenyl-4H-indeno[2,1-d]pyrazol-3-yl]-N-phenylpropanamide?
The IUPAC name of 2-cyano-3-oxo-3-[7-(2-oxobutanoylamino)-1-phenyl-4H-indeno[2,1-d]pyrazol-3-yl]-N-phenylpropanamide (CID 54495815) is 2-cyano-3-oxo-3-[7-(2-oxobutanoylamino)-1-phenyl-4H-indeno[2,1-d]pyrazol-3-yl]-N-phenylpropanamide.
What is the SMILES notation for 2-cyano-3-oxo-3-[7-(2-oxobutanoylamino)-1-phenyl-4H-indeno[2,1-d]pyrazol-3-yl]-N-phenylpropanamide?
The canonical SMILES for 2-cyano-3-oxo-3-[7-(2-oxobutanoylamino)-1-phenyl-4H-indeno[2,1-d]pyrazol-3-yl]-N-phenylpropanamide is CCC(=O)C(=O)Nc1ccc2c(c1)-c1c(c(C(=O)C(C#N)C(=O)Nc3ccccc3)nn1-c1ccccc1)C2.
What is the InChIKey of 2-cyano-3-oxo-3-[7-(2-oxobutanoylamino)-1-phenyl-4H-indeno[2,1-d]pyrazol-3-yl]-N-phenylpropanamide?
The InChIKey is XYZXFPQZOJXZFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N5O4/c1-2-25(36)30(39)33-20-14-13-18-15-23-26(28(37)24(17-31)29(38)32-19-9-5-3-6-10-19)34-35(27(23)22(18)16-20)21-11-7-4-8-12-21/h3-14,16,24H,2,15H2,1H3,(H,32,38)(H,33,39).
What are the key properties of 2-cyano-3-oxo-3-[7-(2-oxobutanoylamino)-1-phenyl-4H-indeno[2,1-d]pyrazol-3-yl]-N-phenylpropanamide?
2-cyano-3-oxo-3-[7-(2-oxobutanoylamino)-1-phenyl-4H-indeno[2,1-d]pyrazol-3-yl]-N-phenylpropanamide has a molecular weight of 517.55 g/mol, XLogP of 4.32, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-oxo-3-[7-(2-oxobutanoylamino)-1-phenyl-4H-indeno[2,1-d]pyrazol-3-yl]-N-phenylpropanamide is sourced from PubChem (CID 54495815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).