(3'E,4R,5R)-4-(4-chlorophenyl)-3'-[(4-chlorophenyl)methylidene]-3-(4-methylphenyl)-1-phenylspiro[4H-pyrazole-5,1'-indene]-2'-one

C37H26Cl2N2O — CID 139236884

IUPAC(3'E,4R,5R)-4-(4-chlorophenyl)-3'-[(4-chlorophenyl)methylidene]-3-(4-methylphenyl)-1-phenylspiro[4H-pyrazole-5,1'-indene]-2'-one
SMILESCc1ccc(C2=NN(c3ccccc3)[C@]3(C(=O)/C(=C/c4ccc(Cl)cc4)c4ccccc43)[C@H]2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C37H26Cl2N2O/c1-24-11-15-27(16-12-24)35-34(26-17-21-29(39)22-18-26)37(41(40-35)30-7-3-2-4-8-30)33-10-6-5-9-31(33)32(36(37)42)23-25-13-19-28(38)20-14-25/h2-23,34H,1H3/b32-23+/t34-,37-/m0/s1
InChIKeyWAZYYXKACGAFNI-OPAFTHMLSA-N
MW585.53 g/mol
LogP9.33
Rot. Bonds4

About (3'E,4R,5R)-4-(4-chlorophenyl)-3'-[(4-chlorophenyl)methylidene]-3-(4-methylphenyl)-1-phenylspiro[4H-pyrazole-5,1'-indene]-2'-one

(3'E,4R,5R)-4-(4-chlorophenyl)-3'-[(4-chlorophenyl)methylidene]-3-(4-methylphenyl)-1-phenylspiro[4H-pyrazole-5,1'-indene]-2'-one (PubChem CID 139236884) has the molecular formula C37H26Cl2N2O and a molecular weight of 585.53 g/mol. Its IUPAC name is (3'E,4R,5R)-4-(4-chlorophenyl)-3'-[(4-chlorophenyl)methylidene]-3-(4-methylphenyl)-1-phenylspiro[4H-pyrazole-5,1'-indene]-2'-one.

Molecular Properties

Compound Name(3'E,4R,5R)-4-(4-chlorophenyl)-3'-[(4-chlorophenyl)methylidene]-3-(4-methylphenyl)-1-phenylspiro[4H-pyrazole-5,1'-indene]-2'-one
PubChem CID139236884
Molecular FormulaC37H26Cl2N2O
Molecular Weight585.53 g/mol
Exact Mass584.14
IUPAC Name(3'E,4R,5R)-4-(4-chlorophenyl)-3'-[(4-chlorophenyl)methylidene]-3-(4-methylphenyl)-1-phenylspiro[4H-pyrazole-5,1'-indene]-2'-one
SMILESCc1ccc(C2=NN(c3ccccc3)[C@]3(C(=O)/C(=C/c4ccc(Cl)cc4)c4ccccc43)[C@H]2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C37H26Cl2N2O/c1-24-11-15-27(16-12-24)35-34(26-17-21-29(39)22-18-26)37(41(40-35)30-7-3-2-4-8-30)33-10-6-5-9-31(33)32(36(37)42)23-25-13-19-28(38)20-14-25/h2-23,34H,1H3/b32-23+/t34-,37-/m0/s1
InChIKeyWAZYYXKACGAFNI-OPAFTHMLSA-N
XLogP9.33
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.53
LogP ≤ 59.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(3'E,4R,5R)-3,4-bis(4-methoxyphenyl)-3'-[(4-methoxyphenyl)methylidene]-1-phenylspiro[4H-pyrazole-5,1'-indene]-2'-one
CID 139236882
4'-(4-methylphenyl)-1',3'-diphenylspiro[3,4-dihydronaphthalene-2,5'-4H-pyrazole]-1-one
CID 15866587
bromomethane;1',3',4'-triphenylspiro[1H-indole-3,5'-4H-pyrazole]-2-one
CID 139236862
(1S,11S)-1,11-bis(4-methylphenyl)-2,4,8,10-tetraphenyl-3,4,8,9-tetrazadispiro[4.1.47.35]tetradeca-2,9-dien-6-one
CID 102376411
ethyl (4R)-4-(4-chlorophenyl)-1',3'-dioxo-1-phenylspiro[4H-pyrazole-5,2'-indene]-3-carboxylate
CID 979948
4'-(4-chlorophenyl)-1',3'-diphenylspiro[2H-thiopyrano[2,3-b]pyridine-3,5'-4H-pyrazole]-4-one
CID 11248661
ethyl (4R)-4-(4-methylphenyl)-1',3'-dioxo-1-phenylspiro[4H-pyrazole-5,2'-indene]-3-carboxylate
CID 979952
(4Z)-4-benzylidene-2-(4-chlorophenyl)-5-methylpyrazol-3-one
CID 6116222
(2R,3R,4'R)-1',2,3',4'-tetraphenylspiro[2H-chromene-3,5'-4H-pyrazole]-4-one
CID 139056858
CID 132992635
CID 132992635
4-(4-methylphenyl)-1-(4-nitrophenyl)-3-thiophen-2-ylspiro[4H-pyrazole-5,2'-indene]-1',3'-dione
CID 11812999
1',3',4'-triphenylspiro[3,4-dihydronaphthalene-2,5'-4H-pyrazole]-1-one
CID 15866585

Frequently Asked Questions

What is the IUPAC name of (3'E,4R,5R)-4-(4-chlorophenyl)-3'-[(4-chlorophenyl)methylidene]-3-(4-methylphenyl)-1-phenylspiro[4H-pyrazole-5,1'-indene]-2'-one?
The IUPAC name of (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) is (3'E,4R,5R)-4-(4-chlorophenyl)-3'-[(4-chlorophenyl)methylidene]-3-(4-methylphenyl)-1-phenylspiro[4H-pyrazole-5,1'-indene]-2'-one.
What is the SMILES notation for (3'E,4R,5R)-4-(4-chlorophenyl)-3'-[(4-chlorophenyl)methylidene]-3-(4-methylphenyl)-1-phenylspiro[4H-pyrazole-5,1'-indene]-2'-one?
The canonical SMILES for (3'E,4R,5R)-4-(4-chlorophenyl)-3'-[(4-chlorophenyl)methylidene]-3-(4-methylphenyl)-1-phenylspiro[4H-pyrazole-5,1'-indene]-2'-one is Cc1ccc(C2=NN(c3ccccc3)[C@]3(C(=O)/C(=C/c4ccc(Cl)cc4)c4ccccc43)[C@H]2c2ccc(Cl)cc2)cc1.
What is the InChIKey of (3'E,4R,5R)-4-(4-chlorophenyl)-3'-[(4-chlorophenyl)methylidene]-3-(4-methylphenyl)-1-phenylspiro[4H-pyrazole-5,1'-indene]-2'-one?
The InChIKey is WAZYYXKACGAFNI-OPAFTHMLSA-N. The full InChI is InChI=1S/C37H26Cl2N2O/c1-24-11-15-27(16-12-24)35-34(26-17-21-29(39)22-18-26)37(41(40-35)30-7-3-2-4-8-30)33-10-6-5-9-31(33)32(36(37)42)23-25-13-19-28(38)20-14-25/h2-23,34H,1H3/b32-23+/t34-,37-/m0/s1.
What are the key properties of (3'E,4R,5R)-4-(4-chlorophenyl)-3'-[(4-chlorophenyl)methylidene]-3-(4-methylphenyl)-1-phenylspiro[4H-pyrazole-5,1'-indene]-2'-one?
(3'E,4R,5R)-4-(4-chlorophenyl)-3'-[(4-chlorophenyl)methylidene]-3-(4-methylphenyl)-1-phenylspiro[4H-pyrazole-5,1'-indene]-2'-one has a molecular weight of 585.53 g/mol, XLogP of 9.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3'E,4R,5R)-4-(4-chlorophenyl)-3'-[(4-chlorophenyl)methylidene]-3-(4-methylphenyl)-1-phenylspiro[4H-pyrazole-5,1'-indene]-2'-one is sourced from PubChem (CID 139236884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).