2-cyano-3-[5-(hydroxymethyl)-1-phenyl-4H-indeno[2,1-d]pyrazol-3-yl]-3-oxo-N-phenylpropanamide

C27H20N4O3 — CID 19932542

IUPAC2-cyano-3-[5-(hydroxymethyl)-1-phenyl-4H-indeno[2,1-d]pyrazol-3-yl]-3-oxo-N-phenylpropanamide
SMILESN#CC(C(=O)Nc1ccccc1)C(=O)c1nn(-c2ccccc2)c2c1Cc1c(CO)cccc1-2
InChIInChI=1S/C27H20N4O3/c28-15-23(27(34)29-18-9-3-1-4-10-18)26(33)24-22-14-21-17(16-32)8-7-13-20(21)25(22)31(30-24)19-11-5-2-6-12-19/h1-13,23,32H,14,16H2,(H,29,34)
InChIKeyWLXQKFRENCSSJL-UHFFFAOYSA-N
MW448.48 g/mol
LogP3.90
Rot. Bonds6

About 2-cyano-3-[5-(hydroxymethyl)-1-phenyl-4H-indeno[2,1-d]pyrazol-3-yl]-3-oxo-N-phenylpropanamide

2-cyano-3-[5-(hydroxymethyl)-1-phenyl-4H-indeno[2,1-d]pyrazol-3-yl]-3-oxo-N-phenylpropanamide (PubChem CID 19932542) has the molecular formula C27H20N4O3 and a molecular weight of 448.48 g/mol. Its IUPAC name is 2-cyano-3-[5-(hydroxymethyl)-1-phenyl-4H-indeno[2,1-d]pyrazol-3-yl]-3-oxo-N-phenylpropanamide.

Molecular Properties

Compound Name2-cyano-3-[5-(hydroxymethyl)-1-phenyl-4H-indeno[2,1-d]pyrazol-3-yl]-3-oxo-N-phenylpropanamide
PubChem CID19932542
Molecular FormulaC27H20N4O3
Molecular Weight448.48 g/mol
Exact Mass448.15
IUPAC Name2-cyano-3-[5-(hydroxymethyl)-1-phenyl-4H-indeno[2,1-d]pyrazol-3-yl]-3-oxo-N-phenylpropanamide
SMILESN#CC(C(=O)Nc1ccccc1)C(=O)c1nn(-c2ccccc2)c2c1Cc1c(CO)cccc1-2
InChIInChI=1S/C27H20N4O3/c28-15-23(27(34)29-18-9-3-1-4-10-18)26(33)24-22-14-21-17(16-32)8-7-13-20(21)25(22)31(30-24)19-11-5-2-6-12-19/h1-13,23,32H,14,16H2,(H,29,34)
InChIKeyWLXQKFRENCSSJL-UHFFFAOYSA-N
XLogP3.90
TPSA108.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 53.90
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-cyano-3-[5-(hydroxymethyl)-1-phenyl-4H-indeno[2,1-d]pyrazol-3-yl]-3-oxo-N-phenylpropanamide?
The IUPAC name of 2-cyano-3-[5-(hydroxymethyl)-1-phenyl-4H-indeno[2,1-d]pyrazol-3-yl]-3-oxo-N-phenylpropanamide (CID 19932542) is 2-cyano-3-[5-(hydroxymethyl)-1-phenyl-4H-indeno[2,1-d]pyrazol-3-yl]-3-oxo-N-phenylpropanamide.
What is the SMILES notation for 2-cyano-3-[5-(hydroxymethyl)-1-phenyl-4H-indeno[2,1-d]pyrazol-3-yl]-3-oxo-N-phenylpropanamide?
The canonical SMILES for 2-cyano-3-[5-(hydroxymethyl)-1-phenyl-4H-indeno[2,1-d]pyrazol-3-yl]-3-oxo-N-phenylpropanamide is N#CC(C(=O)Nc1ccccc1)C(=O)c1nn(-c2ccccc2)c2c1Cc1c(CO)cccc1-2.
What is the InChIKey of 2-cyano-3-[5-(hydroxymethyl)-1-phenyl-4H-indeno[2,1-d]pyrazol-3-yl]-3-oxo-N-phenylpropanamide?
The InChIKey is WLXQKFRENCSSJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N4O3/c28-15-23(27(34)29-18-9-3-1-4-10-18)26(33)24-22-14-21-17(16-32)8-7-13-20(21)25(22)31(30-24)19-11-5-2-6-12-19/h1-13,23,32H,14,16H2,(H,29,34).
What are the key properties of 2-cyano-3-[5-(hydroxymethyl)-1-phenyl-4H-indeno[2,1-d]pyrazol-3-yl]-3-oxo-N-phenylpropanamide?
2-cyano-3-[5-(hydroxymethyl)-1-phenyl-4H-indeno[2,1-d]pyrazol-3-yl]-3-oxo-N-phenylpropanamide has a molecular weight of 448.48 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[5-(hydroxymethyl)-1-phenyl-4H-indeno[2,1-d]pyrazol-3-yl]-3-oxo-N-phenylpropanamide is sourced from PubChem (CID 19932542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).