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

C26H19ClN2O4 — CID 979948

IUPACethyl (4R)-4-(4-chlorophenyl)-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(Cl)cc1
InChIInChI=1S/C26H19ClN2O4/c1-2-33-25(32)22-21(16-12-14-17(27)15-13-16)26(29(28-22)18-8-4-3-5-9-18)23(30)19-10-6-7-11-20(19)24(26)31/h3-15,21H,2H2,1H3/t21-/m0/s1
InChIKeyBKGORCCDCOVVIX-NRFANRHFSA-N
MW458.90 g/mol
LogP4.68
Rot. Bonds4

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

ethyl (4R)-4-(4-chlorophenyl)-1',3'-dioxo-1-phenylspiro[4H-pyrazole-5,2'-indene]-3-carboxylate (PubChem CID 979948) has the molecular formula C26H19ClN2O4 and a molecular weight of 458.90 g/mol. Its IUPAC name is ethyl (4R)-4-(4-chlorophenyl)-1',3'-dioxo-1-phenylspiro[4H-pyrazole-5,2'-indene]-3-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-4-(4-chlorophenyl)-1',3'-dioxo-1-phenylspiro[4H-pyrazole-5,2'-indene]-3-carboxylate
PubChem CID979948
Molecular FormulaC26H19ClN2O4
Molecular Weight458.90 g/mol
Exact Mass458.10
IUPAC Nameethyl (4R)-4-(4-chlorophenyl)-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(Cl)cc1
InChIInChI=1S/C26H19ClN2O4/c1-2-33-25(32)22-21(16-12-14-17(27)15-13-16)26(29(28-22)18-8-4-3-5-9-18)23(30)19-10-6-7-11-20(19)24(26)31/h3-15,21H,2H2,1H3/t21-/m0/s1
InChIKeyBKGORCCDCOVVIX-NRFANRHFSA-N
XLogP4.68
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.90
LogP ≤ 54.68
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-methylphenyl)-1',3'-dioxo-1-phenylspiro[4H-pyrazole-5,2'-indene]-3-carboxylate
CID 979952
methyl 1',3'-dioxo-1,4-diphenylspiro[4H-pyrazole-5,2'-indene]-3-carboxylate
CID 11732342
ethyl 4-[(3aS,6S,6aR)-6-(4-chlorophenyl)-1,1',3,3'-tetraoxospiro[6,6a-dihydro-3aH-furo[3,4-c]pyrrole-4,2'-indene]-5-yl]benzoate
CID 100831570
(3'E,4R,5R)-4-(4-chlorophenyl)-3'-[(4-chlorophenyl)methylidene]-3-(4-methylphenyl)-1-phenylspiro[4H-pyrazole-5,1'-indene]-2'-one
CID 139236884
ethyl 1-phenyl-7a-pyrrolidin-1-yl-4,5,6,7-tetrahydro-3aH-indazole-3-carboxylate
CID 57038404
ethyl (4S,4aR)-4-(4-chlorophenyl)-2-methyl-5-oxo-4,4a-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 6555377
ethyl 5-(2-chlorophenyl)-1-(4-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 4679722
ethyl (4R,5S)-5-benzoyl-4-(4-chlorophenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 7316701
ethyl 8-(4-bromophenyl)-4-(4-chlorophenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,6,8-triene-2-carboxylate
CID 91962592
ethyl 4-[(1S,3aR,6aR)-5-(2-chlorophenyl)-1',3',4,6-tetraoxospiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1-yl]benzoate
CID 7122320
ethyl (5S)-8-(4-chlorophenyl)-4-(4-methylphenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,8-diene-2-carboxylate
CID 40922583
ethyl 7-acetyl-4-(4-chlorophenyl)-8-methyl-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2-carboxylate
CID 2954205

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-4-(4-chlorophenyl)-1',3'-dioxo-1-phenylspiro[4H-pyrazole-5,2'-indene]-3-carboxylate?
The IUPAC name of ethyl (4R)-4-(4-chlorophenyl)-1',3'-dioxo-1-phenylspiro[4H-pyrazole-5,2'-indene]-3-carboxylate (CID 979948) is ethyl (4R)-4-(4-chlorophenyl)-1',3'-dioxo-1-phenylspiro[4H-pyrazole-5,2'-indene]-3-carboxylate.
What is the SMILES notation for ethyl (4R)-4-(4-chlorophenyl)-1',3'-dioxo-1-phenylspiro[4H-pyrazole-5,2'-indene]-3-carboxylate?
The canonical SMILES for ethyl (4R)-4-(4-chlorophenyl)-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(Cl)cc1.
What is the InChIKey of ethyl (4R)-4-(4-chlorophenyl)-1',3'-dioxo-1-phenylspiro[4H-pyrazole-5,2'-indene]-3-carboxylate?
The InChIKey is BKGORCCDCOVVIX-NRFANRHFSA-N. The full InChI is InChI=1S/C26H19ClN2O4/c1-2-33-25(32)22-21(16-12-14-17(27)15-13-16)26(29(28-22)18-8-4-3-5-9-18)23(30)19-10-6-7-11-20(19)24(26)31/h3-15,21H,2H2,1H3/t21-/m0/s1.
What are the key properties of ethyl (4R)-4-(4-chlorophenyl)-1',3'-dioxo-1-phenylspiro[4H-pyrazole-5,2'-indene]-3-carboxylate?
ethyl (4R)-4-(4-chlorophenyl)-1',3'-dioxo-1-phenylspiro[4H-pyrazole-5,2'-indene]-3-carboxylate has a molecular weight of 458.90 g/mol, XLogP of 4.68, 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-chlorophenyl)-1',3'-dioxo-1-phenylspiro[4H-pyrazole-5,2'-indene]-3-carboxylate is sourced from PubChem (CID 979948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).