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Ethyl (7E)-7-[(4-bromophenyl)methylidene]-1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazole-3-carboxylate

C24H21BrCl2N2O2 — CID 151354817

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACethyl (7E)-7-[(4-bromophenyl)methylidene]-1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazole-3-carboxylate
SMILESCCOC(=O)c1nn(Cc2ccc(Cl)cc2Cl)c2c1CCC/C2=C\c1ccc(Br)cc1
InChIInChI=1S/C24H21BrCl2N2O2/c1-2-31-24(30)22-20-5-3-4-16(12-15-6-9-18(25)10-7-15)23(20)29(28-22)14-17-8-11-19(26)13-21(17)27/h6-13H,2-5,14H2,1H3/b16-12+
InChIKeyONGHIMQUZVZXDA-FOWTUZBSSA-N
MW520.25 g/mol
LogP7.05
Rot. Bonds5

About Ethyl (7E)-7-[(4-bromophenyl)methylidene]-1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazole-3-carboxylate

Ethyl (7E)-7-[(4-bromophenyl)methylidene]-1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazole-3-carboxylate (PubChem CID 151354817) has the molecular formula C24H21BrCl2N2O2 and a molecular weight of 520.25 g/mol. Its IUPAC name is ethyl (7E)-7-[(4-bromophenyl)methylidene]-1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazole-3-carboxylate.

Molecular Properties

Compound NameEthyl (7E)-7-[(4-bromophenyl)methylidene]-1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazole-3-carboxylate
PubChem CID151354817
Molecular FormulaC24H21BrCl2N2O2
Molecular Weight520.25 g/mol
Exact Mass518.02
IUPAC Nameethyl (7E)-7-[(4-bromophenyl)methylidene]-1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazole-3-carboxylate
SMILESCCOC(=O)c1nn(Cc2ccc(Cl)cc2Cl)c2c1CCC/C2=C\c1ccc(Br)cc1
InChIInChI=1S/C24H21BrCl2N2O2/c1-2-31-24(30)22-20-5-3-4-16(12-15-6-9-18(25)10-7-15)23(20)29(28-22)14-17-8-11-19(26)13-21(17)27/h6-13H,2-5,14H2,1H3/b16-12+
InChIKeyONGHIMQUZVZXDA-FOWTUZBSSA-N
XLogP7.05
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.25
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of Ethyl (7E)-7-[(4-bromophenyl)methylidene]-1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazole-3-carboxylate?
The IUPAC name of Ethyl (7E)-7-[(4-bromophenyl)methylidene]-1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazole-3-carboxylate (CID 151354817) is ethyl (7E)-7-[(4-bromophenyl)methylidene]-1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazole-3-carboxylate.
What is the SMILES notation for Ethyl (7E)-7-[(4-bromophenyl)methylidene]-1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazole-3-carboxylate?
The canonical SMILES for Ethyl (7E)-7-[(4-bromophenyl)methylidene]-1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazole-3-carboxylate is CCOC(=O)c1nn(Cc2ccc(Cl)cc2Cl)c2c1CCC/C2=C\c1ccc(Br)cc1.
What is the InChIKey of Ethyl (7E)-7-[(4-bromophenyl)methylidene]-1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazole-3-carboxylate?
The InChIKey is ONGHIMQUZVZXDA-FOWTUZBSSA-N. The full InChI is InChI=1S/C24H21BrCl2N2O2/c1-2-31-24(30)22-20-5-3-4-16(12-15-6-9-18(25)10-7-15)23(20)29(28-22)14-17-8-11-19(26)13-21(17)27/h6-13H,2-5,14H2,1H3/b16-12+.
What are the key properties of Ethyl (7E)-7-[(4-bromophenyl)methylidene]-1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazole-3-carboxylate?
Ethyl (7E)-7-[(4-bromophenyl)methylidene]-1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazole-3-carboxylate has a molecular weight of 520.25 g/mol, XLogP of 7.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl (7E)-7-[(4-bromophenyl)methylidene]-1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazole-3-carboxylate is sourced from PubChem (CID 151354817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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