2-[[2-cyano-3-oxo-3-(1-phenyl-4H-indeno[2,1-d]pyrazol-3-yl)propanoyl]amino]acetic acid

C22H16N4O4 — CID 19932559

IUPAC2-[[2-cyano-3-oxo-3-(1-phenyl-4H-indeno[2,1-d]pyrazol-3-yl)propanoyl]amino]acetic acid
SMILESN#CC(C(=O)NCC(=O)O)C(=O)c1nn(-c2ccccc2)c2c1Cc1ccccc1-2
InChIInChI=1S/C22H16N4O4/c23-11-17(22(30)24-12-18(27)28)21(29)19-16-10-13-6-4-5-9-15(13)20(16)26(25-19)14-7-2-1-3-8-14/h1-9,17H,10,12H2,(H,24,30)(H,27,28)
InChIKeyVPCQRMNDMJFRGT-UHFFFAOYSA-N
MW400.39 g/mol
LogP1.97
Rot. Bonds6

About 2-[[2-cyano-3-oxo-3-(1-phenyl-4H-indeno[2,1-d]pyrazol-3-yl)propanoyl]amino]acetic acid

2-[[2-cyano-3-oxo-3-(1-phenyl-4H-indeno[2,1-d]pyrazol-3-yl)propanoyl]amino]acetic acid (PubChem CID 19932559) has the molecular formula C22H16N4O4 and a molecular weight of 400.39 g/mol. Its IUPAC name is 2-[[2-cyano-3-oxo-3-(1-phenyl-4H-indeno[2,1-d]pyrazol-3-yl)propanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-cyano-3-oxo-3-(1-phenyl-4H-indeno[2,1-d]pyrazol-3-yl)propanoyl]amino]acetic acid
PubChem CID19932559
Molecular FormulaC22H16N4O4
Molecular Weight400.39 g/mol
Exact Mass400.12
IUPAC Name2-[[2-cyano-3-oxo-3-(1-phenyl-4H-indeno[2,1-d]pyrazol-3-yl)propanoyl]amino]acetic acid
SMILESN#CC(C(=O)NCC(=O)O)C(=O)c1nn(-c2ccccc2)c2c1Cc1ccccc1-2
InChIInChI=1S/C22H16N4O4/c23-11-17(22(30)24-12-18(27)28)21(29)19-16-10-13-6-4-5-9-15(13)20(16)26(25-19)14-7-2-1-3-8-14/h1-9,17H,10,12H2,(H,24,30)(H,27,28)
InChIKeyVPCQRMNDMJFRGT-UHFFFAOYSA-N
XLogP1.97
TPSA125.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 51.97
H-Bond Donors ≤ 52
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-[[2-cyano-3-oxo-3-(1-phenyl-4H-indeno[2,1-d]pyrazol-3-yl)propanoyl]amino]acetic acid?
The IUPAC name of 2-[[2-cyano-3-oxo-3-(1-phenyl-4H-indeno[2,1-d]pyrazol-3-yl)propanoyl]amino]acetic acid (CID 19932559) is 2-[[2-cyano-3-oxo-3-(1-phenyl-4H-indeno[2,1-d]pyrazol-3-yl)propanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-cyano-3-oxo-3-(1-phenyl-4H-indeno[2,1-d]pyrazol-3-yl)propanoyl]amino]acetic acid?
The canonical SMILES for 2-[[2-cyano-3-oxo-3-(1-phenyl-4H-indeno[2,1-d]pyrazol-3-yl)propanoyl]amino]acetic acid is N#CC(C(=O)NCC(=O)O)C(=O)c1nn(-c2ccccc2)c2c1Cc1ccccc1-2.
What is the InChIKey of 2-[[2-cyano-3-oxo-3-(1-phenyl-4H-indeno[2,1-d]pyrazol-3-yl)propanoyl]amino]acetic acid?
The InChIKey is VPCQRMNDMJFRGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O4/c23-11-17(22(30)24-12-18(27)28)21(29)19-16-10-13-6-4-5-9-15(13)20(16)26(25-19)14-7-2-1-3-8-14/h1-9,17H,10,12H2,(H,24,30)(H,27,28).
What are the key properties of 2-[[2-cyano-3-oxo-3-(1-phenyl-4H-indeno[2,1-d]pyrazol-3-yl)propanoyl]amino]acetic acid?
2-[[2-cyano-3-oxo-3-(1-phenyl-4H-indeno[2,1-d]pyrazol-3-yl)propanoyl]amino]acetic acid has a molecular weight of 400.39 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-cyano-3-oxo-3-(1-phenyl-4H-indeno[2,1-d]pyrazol-3-yl)propanoyl]amino]acetic acid is sourced from PubChem (CID 19932559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).