3-(3-anilino-2-cyano-3-oxopropanoyl)-1-phenyl-4H-indeno[2,1-d]pyrazole-5-carboxylic acid

C27H18N4O4 — CID 19932560

IUPAC3-(3-anilino-2-cyano-3-oxopropanoyl)-1-phenyl-4H-indeno[2,1-d]pyrazole-5-carboxylic acid
SMILESN#CC(C(=O)Nc1ccccc1)C(=O)c1nn(-c2ccccc2)c2c1Cc1c(C(=O)O)cccc1-2
InChIInChI=1S/C27H18N4O4/c28-15-22(26(33)29-16-8-3-1-4-9-16)25(32)23-21-14-20-18(12-7-13-19(20)27(34)35)24(21)31(30-23)17-10-5-2-6-11-17/h1-13,22H,14H2,(H,29,33)(H,34,35)
InChIKeyWKWAGHZFPNEULD-UHFFFAOYSA-N
MW462.47 g/mol
LogP4.10
Rot. Bonds6

About 3-(3-anilino-2-cyano-3-oxopropanoyl)-1-phenyl-4H-indeno[2,1-d]pyrazole-5-carboxylic acid

3-(3-anilino-2-cyano-3-oxopropanoyl)-1-phenyl-4H-indeno[2,1-d]pyrazole-5-carboxylic acid (PubChem CID 19932560) has the molecular formula C27H18N4O4 and a molecular weight of 462.47 g/mol. Its IUPAC name is 3-(3-anilino-2-cyano-3-oxopropanoyl)-1-phenyl-4H-indeno[2,1-d]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(3-anilino-2-cyano-3-oxopropanoyl)-1-phenyl-4H-indeno[2,1-d]pyrazole-5-carboxylic acid
PubChem CID19932560
Molecular FormulaC27H18N4O4
Molecular Weight462.47 g/mol
Exact Mass462.13
IUPAC Name3-(3-anilino-2-cyano-3-oxopropanoyl)-1-phenyl-4H-indeno[2,1-d]pyrazole-5-carboxylic acid
SMILESN#CC(C(=O)Nc1ccccc1)C(=O)c1nn(-c2ccccc2)c2c1Cc1c(C(=O)O)cccc1-2
InChIInChI=1S/C27H18N4O4/c28-15-22(26(33)29-16-8-3-1-4-9-16)25(32)23-21-14-20-18(12-7-13-19(20)27(34)35)24(21)31(30-23)17-10-5-2-6-11-17/h1-13,22H,14H2,(H,29,33)(H,34,35)
InChIKeyWKWAGHZFPNEULD-UHFFFAOYSA-N
XLogP4.10
TPSA125.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.47
LogP ≤ 54.10
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 3-(3-anilino-2-cyano-3-oxopropanoyl)-1-phenyl-4H-indeno[2,1-d]pyrazole-5-carboxylic acid?
The IUPAC name of 3-(3-anilino-2-cyano-3-oxopropanoyl)-1-phenyl-4H-indeno[2,1-d]pyrazole-5-carboxylic acid (CID 19932560) is 3-(3-anilino-2-cyano-3-oxopropanoyl)-1-phenyl-4H-indeno[2,1-d]pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(3-anilino-2-cyano-3-oxopropanoyl)-1-phenyl-4H-indeno[2,1-d]pyrazole-5-carboxylic acid?
The canonical SMILES for 3-(3-anilino-2-cyano-3-oxopropanoyl)-1-phenyl-4H-indeno[2,1-d]pyrazole-5-carboxylic acid is N#CC(C(=O)Nc1ccccc1)C(=O)c1nn(-c2ccccc2)c2c1Cc1c(C(=O)O)cccc1-2.
What is the InChIKey of 3-(3-anilino-2-cyano-3-oxopropanoyl)-1-phenyl-4H-indeno[2,1-d]pyrazole-5-carboxylic acid?
The InChIKey is WKWAGHZFPNEULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18N4O4/c28-15-22(26(33)29-16-8-3-1-4-9-16)25(32)23-21-14-20-18(12-7-13-19(20)27(34)35)24(21)31(30-23)17-10-5-2-6-11-17/h1-13,22H,14H2,(H,29,33)(H,34,35).
What are the key properties of 3-(3-anilino-2-cyano-3-oxopropanoyl)-1-phenyl-4H-indeno[2,1-d]pyrazole-5-carboxylic acid?
3-(3-anilino-2-cyano-3-oxopropanoyl)-1-phenyl-4H-indeno[2,1-d]pyrazole-5-carboxylic acid has a molecular weight of 462.47 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-anilino-2-cyano-3-oxopropanoyl)-1-phenyl-4H-indeno[2,1-d]pyrazole-5-carboxylic acid is sourced from PubChem (CID 19932560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).