ethyl (4R)-4-(4-methylphenyl)-1',3'-dioxo-1-phenylspiro[4H-pyrazole-5,2'-indene]-3-carboxylate

C27H22N2O4 — CID 979952

IUPACethyl (4R)-4-(4-methylphenyl)-1',3'-dioxo-1-phenylspiro[4H-pyrazole-5,2'-indene]-3-carboxylate
SMILESCCOC(=O)C1=NN(c2ccccc2)C2(C(=O)c3ccccc3C2=O)[C@H]1c1ccc(C)cc1
InChIInChI=1S/C27H22N2O4/c1-3-33-26(32)23-22(18-15-13-17(2)14-16-18)27(29(28-23)19-9-5-4-6-10-19)24(30)20-11-7-8-12-21(20)25(27)31/h4-16,22H,3H2,1-2H3/t22-/m0/s1
InChIKeyRAQPCOTUDZPFNQ-QFIPXVFZSA-N
MW438.48 g/mol
LogP4.34
Rot. Bonds4

About ethyl (4R)-4-(4-methylphenyl)-1',3'-dioxo-1-phenylspiro[4H-pyrazole-5,2'-indene]-3-carboxylate

ethyl (4R)-4-(4-methylphenyl)-1',3'-dioxo-1-phenylspiro[4H-pyrazole-5,2'-indene]-3-carboxylate (PubChem CID 979952) has the molecular formula C27H22N2O4 and a molecular weight of 438.48 g/mol. Its IUPAC name is ethyl (4R)-4-(4-methylphenyl)-1',3'-dioxo-1-phenylspiro[4H-pyrazole-5,2'-indene]-3-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-4-(4-methylphenyl)-1',3'-dioxo-1-phenylspiro[4H-pyrazole-5,2'-indene]-3-carboxylate
PubChem CID979952
Molecular FormulaC27H22N2O4
Molecular Weight438.48 g/mol
Exact Mass438.16
IUPAC Nameethyl (4R)-4-(4-methylphenyl)-1',3'-dioxo-1-phenylspiro[4H-pyrazole-5,2'-indene]-3-carboxylate
SMILESCCOC(=O)C1=NN(c2ccccc2)C2(C(=O)c3ccccc3C2=O)[C@H]1c1ccc(C)cc1
InChIInChI=1S/C27H22N2O4/c1-3-33-26(32)23-22(18-15-13-17(2)14-16-18)27(29(28-23)19-9-5-4-6-10-19)24(30)20-11-7-8-12-21(20)25(27)31/h4-16,22H,3H2,1-2H3/t22-/m0/s1
InChIKeyRAQPCOTUDZPFNQ-QFIPXVFZSA-N
XLogP4.34
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl (4R)-4-(4-chlorophenyl)-1',3'-dioxo-1-phenylspiro[4H-pyrazole-5,2'-indene]-3-carboxylate
CID 979948
methyl 1',3'-dioxo-1,4-diphenylspiro[4H-pyrazole-5,2'-indene]-3-carboxylate
CID 11732342
ethyl 6a-(4-methylphenyl)-4,6-dioxo-5-phenyl-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 3111657
ethyl (6aS)-6a-(4-methylphenyl)-4,6-dioxo-5-phenyl-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 11257405
ethyl (5R)-4'-ethyl-4-(4-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate
CID 40926917
ethyl 1-phenyl-7a-pyrrolidin-1-yl-4,5,6,7-tetrahydro-3aH-indazole-3-carboxylate
CID 57038404
ethyl 4-[(1S,3aR,6aR)-1-(4-methylphenyl)-1',3',4,6-tetraoxospiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-5-yl]benzoate
CID 6549294
ethyl 2-(4-methylphenyl)-6-oxo-1,3-diphenyl-2H-pyrimidine-4-carboxylate
CID 102408060
4-(4-methylphenyl)-1-(4-nitrophenyl)-3-thiophen-2-ylspiro[4H-pyrazole-5,2'-indene]-1',3'-dione
CID 11812999
ethyl 4,5-dioxo-1-phenylpyrazole-3-carboxylate
CID 23446953
ethyl (9aR)-7,9a-dimethyl-1-(4-methylphenyl)-8-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-ium-3-carboxylate
CID 163141993
ethyl 3-(4-methylphenyl)-3,4-dihydroquinoxaline-2-carboxylate
CID 10780136

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-4-(4-methylphenyl)-1',3'-dioxo-1-phenylspiro[4H-pyrazole-5,2'-indene]-3-carboxylate?
The IUPAC name of ethyl (4R)-4-(4-methylphenyl)-1',3'-dioxo-1-phenylspiro[4H-pyrazole-5,2'-indene]-3-carboxylate (CID 979952) is ethyl (4R)-4-(4-methylphenyl)-1',3'-dioxo-1-phenylspiro[4H-pyrazole-5,2'-indene]-3-carboxylate.
What is the SMILES notation for ethyl (4R)-4-(4-methylphenyl)-1',3'-dioxo-1-phenylspiro[4H-pyrazole-5,2'-indene]-3-carboxylate?
The canonical SMILES for ethyl (4R)-4-(4-methylphenyl)-1',3'-dioxo-1-phenylspiro[4H-pyrazole-5,2'-indene]-3-carboxylate is CCOC(=O)C1=NN(c2ccccc2)C2(C(=O)c3ccccc3C2=O)[C@H]1c1ccc(C)cc1.
What is the InChIKey of ethyl (4R)-4-(4-methylphenyl)-1',3'-dioxo-1-phenylspiro[4H-pyrazole-5,2'-indene]-3-carboxylate?
The InChIKey is RAQPCOTUDZPFNQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H22N2O4/c1-3-33-26(32)23-22(18-15-13-17(2)14-16-18)27(29(28-23)19-9-5-4-6-10-19)24(30)20-11-7-8-12-21(20)25(27)31/h4-16,22H,3H2,1-2H3/t22-/m0/s1.
What are the key properties of ethyl (4R)-4-(4-methylphenyl)-1',3'-dioxo-1-phenylspiro[4H-pyrazole-5,2'-indene]-3-carboxylate?
ethyl (4R)-4-(4-methylphenyl)-1',3'-dioxo-1-phenylspiro[4H-pyrazole-5,2'-indene]-3-carboxylate has a molecular weight of 438.48 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-4-(4-methylphenyl)-1',3'-dioxo-1-phenylspiro[4H-pyrazole-5,2'-indene]-3-carboxylate is sourced from PubChem (CID 979952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).