3-[1-(3-chlorophenyl)-4H-chromeno[3,4-d]pyrazol-3-yl]-2-cyano-3-oxo-N-phenylpropanamide

C26H17ClN4O3 — CID 21268425

IUPAC3-[1-(3-chlorophenyl)-4H-chromeno[3,4-d]pyrazol-3-yl]-2-cyano-3-oxo-N-phenylpropanamide
SMILESN#CC(C(=O)Nc1ccccc1)C(=O)c1nn(-c2cccc(Cl)c2)c2c1COc1ccccc1-2
InChIInChI=1S/C26H17ClN4O3/c27-16-7-6-10-18(13-16)31-24-19-11-4-5-12-22(19)34-15-21(24)23(30-31)25(32)20(14-28)26(33)29-17-8-2-1-3-9-17/h1-13,20H,15H2,(H,29,33)
InChIKeyIFADRJRXYOQRLL-UHFFFAOYSA-N
MW468.90 g/mol
LogP5.05
Rot. Bonds5

About 3-[1-(3-chlorophenyl)-4H-chromeno[3,4-d]pyrazol-3-yl]-2-cyano-3-oxo-N-phenylpropanamide

3-[1-(3-chlorophenyl)-4H-chromeno[3,4-d]pyrazol-3-yl]-2-cyano-3-oxo-N-phenylpropanamide (PubChem CID 21268425) has the molecular formula C26H17ClN4O3 and a molecular weight of 468.90 g/mol. Its IUPAC name is 3-[1-(3-chlorophenyl)-4H-chromeno[3,4-d]pyrazol-3-yl]-2-cyano-3-oxo-N-phenylpropanamide.

Molecular Properties

Compound Name3-[1-(3-chlorophenyl)-4H-chromeno[3,4-d]pyrazol-3-yl]-2-cyano-3-oxo-N-phenylpropanamide
PubChem CID21268425
Molecular FormulaC26H17ClN4O3
Molecular Weight468.90 g/mol
Exact Mass468.10
IUPAC Name3-[1-(3-chlorophenyl)-4H-chromeno[3,4-d]pyrazol-3-yl]-2-cyano-3-oxo-N-phenylpropanamide
SMILESN#CC(C(=O)Nc1ccccc1)C(=O)c1nn(-c2cccc(Cl)c2)c2c1COc1ccccc1-2
InChIInChI=1S/C26H17ClN4O3/c27-16-7-6-10-18(13-16)31-24-19-11-4-5-12-22(19)34-15-21(24)23(30-31)25(32)20(14-28)26(33)29-17-8-2-1-3-9-17/h1-13,20H,15H2,(H,29,33)
InChIKeyIFADRJRXYOQRLL-UHFFFAOYSA-N
XLogP5.05
TPSA97.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.90
LogP ≤ 55.05
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 3-[1-(3-chlorophenyl)-4H-chromeno[3,4-d]pyrazol-3-yl]-2-cyano-3-oxo-N-phenylpropanamide?
The IUPAC name of 3-[1-(3-chlorophenyl)-4H-chromeno[3,4-d]pyrazol-3-yl]-2-cyano-3-oxo-N-phenylpropanamide (CID 21268425) is 3-[1-(3-chlorophenyl)-4H-chromeno[3,4-d]pyrazol-3-yl]-2-cyano-3-oxo-N-phenylpropanamide.
What is the SMILES notation for 3-[1-(3-chlorophenyl)-4H-chromeno[3,4-d]pyrazol-3-yl]-2-cyano-3-oxo-N-phenylpropanamide?
The canonical SMILES for 3-[1-(3-chlorophenyl)-4H-chromeno[3,4-d]pyrazol-3-yl]-2-cyano-3-oxo-N-phenylpropanamide is N#CC(C(=O)Nc1ccccc1)C(=O)c1nn(-c2cccc(Cl)c2)c2c1COc1ccccc1-2.
What is the InChIKey of 3-[1-(3-chlorophenyl)-4H-chromeno[3,4-d]pyrazol-3-yl]-2-cyano-3-oxo-N-phenylpropanamide?
The InChIKey is IFADRJRXYOQRLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17ClN4O3/c27-16-7-6-10-18(13-16)31-24-19-11-4-5-12-22(19)34-15-21(24)23(30-31)25(32)20(14-28)26(33)29-17-8-2-1-3-9-17/h1-13,20H,15H2,(H,29,33).
What are the key properties of 3-[1-(3-chlorophenyl)-4H-chromeno[3,4-d]pyrazol-3-yl]-2-cyano-3-oxo-N-phenylpropanamide?
3-[1-(3-chlorophenyl)-4H-chromeno[3,4-d]pyrazol-3-yl]-2-cyano-3-oxo-N-phenylpropanamide has a molecular weight of 468.90 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-chlorophenyl)-4H-chromeno[3,4-d]pyrazol-3-yl]-2-cyano-3-oxo-N-phenylpropanamide is sourced from PubChem (CID 21268425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).