2-cyano-N-methyl-3-oxo-3-(1-phenyl-4H-chromeno[3,4-d]pyrazol-4-yl)propanamide

C21H16N4O3 — CID 88522295

IUPAC2-cyano-N-methyl-3-oxo-3-(1-phenyl-4H-chromeno[3,4-d]pyrazol-4-yl)propanamide
SMILESCNC(=O)C(C#N)C(=O)C1Oc2ccccc2-c2c1cnn2-c1ccccc1
InChIInChI=1S/C21H16N4O3/c1-23-21(27)15(11-22)19(26)20-16-12-24-25(13-7-3-2-4-8-13)18(16)14-9-5-6-10-17(14)28-20/h2-10,12,15,20H,1H3,(H,23,27)
InChIKeyJCATVLBNFDQYRW-UHFFFAOYSA-N
MW372.38 g/mol
LogP2.43
Rot. Bonds4

About 2-cyano-N-methyl-3-oxo-3-(1-phenyl-4H-chromeno[3,4-d]pyrazol-4-yl)propanamide

2-cyano-N-methyl-3-oxo-3-(1-phenyl-4H-chromeno[3,4-d]pyrazol-4-yl)propanamide (PubChem CID 88522295) has the molecular formula C21H16N4O3 and a molecular weight of 372.38 g/mol. Its IUPAC name is 2-cyano-N-methyl-3-oxo-3-(1-phenyl-4H-chromeno[3,4-d]pyrazol-4-yl)propanamide.

Molecular Properties

Compound Name2-cyano-N-methyl-3-oxo-3-(1-phenyl-4H-chromeno[3,4-d]pyrazol-4-yl)propanamide
PubChem CID88522295
Molecular FormulaC21H16N4O3
Molecular Weight372.38 g/mol
Exact Mass372.12
IUPAC Name2-cyano-N-methyl-3-oxo-3-(1-phenyl-4H-chromeno[3,4-d]pyrazol-4-yl)propanamide
SMILESCNC(=O)C(C#N)C(=O)C1Oc2ccccc2-c2c1cnn2-c1ccccc1
InChIInChI=1S/C21H16N4O3/c1-23-21(27)15(11-22)19(26)20-16-12-24-25(13-7-3-2-4-8-13)18(16)14-9-5-6-10-17(14)28-20/h2-10,12,15,20H,1H3,(H,23,27)
InChIKeyJCATVLBNFDQYRW-UHFFFAOYSA-N
XLogP2.43
TPSA97.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-methyl-3-oxo-3-(1-phenyl-4H-chromeno[3,4-d]pyrazol-4-yl)propanamide?
The IUPAC name of 2-cyano-N-methyl-3-oxo-3-(1-phenyl-4H-chromeno[3,4-d]pyrazol-4-yl)propanamide (CID 88522295) is 2-cyano-N-methyl-3-oxo-3-(1-phenyl-4H-chromeno[3,4-d]pyrazol-4-yl)propanamide.
What is the SMILES notation for 2-cyano-N-methyl-3-oxo-3-(1-phenyl-4H-chromeno[3,4-d]pyrazol-4-yl)propanamide?
The canonical SMILES for 2-cyano-N-methyl-3-oxo-3-(1-phenyl-4H-chromeno[3,4-d]pyrazol-4-yl)propanamide is CNC(=O)C(C#N)C(=O)C1Oc2ccccc2-c2c1cnn2-c1ccccc1.
What is the InChIKey of 2-cyano-N-methyl-3-oxo-3-(1-phenyl-4H-chromeno[3,4-d]pyrazol-4-yl)propanamide?
The InChIKey is JCATVLBNFDQYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O3/c1-23-21(27)15(11-22)19(26)20-16-12-24-25(13-7-3-2-4-8-13)18(16)14-9-5-6-10-17(14)28-20/h2-10,12,15,20H,1H3,(H,23,27).
What are the key properties of 2-cyano-N-methyl-3-oxo-3-(1-phenyl-4H-chromeno[3,4-d]pyrazol-4-yl)propanamide?
2-cyano-N-methyl-3-oxo-3-(1-phenyl-4H-chromeno[3,4-d]pyrazol-4-yl)propanamide has a molecular weight of 372.38 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-methyl-3-oxo-3-(1-phenyl-4H-chromeno[3,4-d]pyrazol-4-yl)propanamide is sourced from PubChem (CID 88522295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).