methyl 1',3'-dioxo-1,4-diphenylspiro[4H-pyrazole-5,2'-indene]-3-carboxylate

C25H18N2O4 — CID 11732342

IUPACmethyl 1',3'-dioxo-1,4-diphenylspiro[4H-pyrazole-5,2'-indene]-3-carboxylate
SMILESCOC(=O)C1=NN(c2ccccc2)C2(C(=O)c3ccccc3C2=O)C1c1ccccc1
InChIInChI=1S/C25H18N2O4/c1-31-24(30)21-20(16-10-4-2-5-11-16)25(27(26-21)17-12-6-3-7-13-17)22(28)18-14-8-9-15-19(18)23(25)29/h2-15,20H,1H3
InChIKeyOJVLDYVRDCQDFX-UHFFFAOYSA-N
MW410.43 g/mol
LogP3.64
Rot. Bonds3

About methyl 1',3'-dioxo-1,4-diphenylspiro[4H-pyrazole-5,2'-indene]-3-carboxylate

methyl 1',3'-dioxo-1,4-diphenylspiro[4H-pyrazole-5,2'-indene]-3-carboxylate (PubChem CID 11732342) has the molecular formula C25H18N2O4 and a molecular weight of 410.43 g/mol. Its IUPAC name is methyl 1',3'-dioxo-1,4-diphenylspiro[4H-pyrazole-5,2'-indene]-3-carboxylate.

Molecular Properties

Compound Namemethyl 1',3'-dioxo-1,4-diphenylspiro[4H-pyrazole-5,2'-indene]-3-carboxylate
PubChem CID11732342
Molecular FormulaC25H18N2O4
Molecular Weight410.43 g/mol
Exact Mass410.13
IUPAC Namemethyl 1',3'-dioxo-1,4-diphenylspiro[4H-pyrazole-5,2'-indene]-3-carboxylate
SMILESCOC(=O)C1=NN(c2ccccc2)C2(C(=O)c3ccccc3C2=O)C1c1ccccc1
InChIInChI=1S/C25H18N2O4/c1-31-24(30)21-20(16-10-4-2-5-11-16)25(27(26-21)17-12-6-3-7-13-17)22(28)18-14-8-9-15-19(18)23(25)29/h2-15,20H,1H3
InChIKeyOJVLDYVRDCQDFX-UHFFFAOYSA-N
XLogP3.64
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 53.64
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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Frequently Asked Questions

What is the IUPAC name of methyl 1',3'-dioxo-1,4-diphenylspiro[4H-pyrazole-5,2'-indene]-3-carboxylate?
The IUPAC name of methyl 1',3'-dioxo-1,4-diphenylspiro[4H-pyrazole-5,2'-indene]-3-carboxylate (CID 11732342) is methyl 1',3'-dioxo-1,4-diphenylspiro[4H-pyrazole-5,2'-indene]-3-carboxylate.
What is the SMILES notation for methyl 1',3'-dioxo-1,4-diphenylspiro[4H-pyrazole-5,2'-indene]-3-carboxylate?
The canonical SMILES for methyl 1',3'-dioxo-1,4-diphenylspiro[4H-pyrazole-5,2'-indene]-3-carboxylate is COC(=O)C1=NN(c2ccccc2)C2(C(=O)c3ccccc3C2=O)C1c1ccccc1.
What is the InChIKey of methyl 1',3'-dioxo-1,4-diphenylspiro[4H-pyrazole-5,2'-indene]-3-carboxylate?
The InChIKey is OJVLDYVRDCQDFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N2O4/c1-31-24(30)21-20(16-10-4-2-5-11-16)25(27(26-21)17-12-6-3-7-13-17)22(28)18-14-8-9-15-19(18)23(25)29/h2-15,20H,1H3.
What are the key properties of methyl 1',3'-dioxo-1,4-diphenylspiro[4H-pyrazole-5,2'-indene]-3-carboxylate?
methyl 1',3'-dioxo-1,4-diphenylspiro[4H-pyrazole-5,2'-indene]-3-carboxylate has a molecular weight of 410.43 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1',3'-dioxo-1,4-diphenylspiro[4H-pyrazole-5,2'-indene]-3-carboxylate is sourced from PubChem (CID 11732342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).