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

C24H21BrCl2N2O2 — CID 151354817

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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Related Compounds

ethyl (8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxylate
CID 58882521
lithium;(6E)-1-(2,4-dichlorophenyl)-6-[(4-fluorophenyl)methylidene]-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylic acid;ethyl (6E)-1-(2,4-dichlorophenyl)-6-[(4-fluorophenyl)methylidene]-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate;hydroxide
CID 158921538
ethyl (6E)-6-benzylidene-1-(3,5-dichloro-2-pyridinyl)-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate
CID 6286598
lithium;(7Z)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4H-pyrano[3,4-d]pyrazole-3-carboxylic acid;ethyl (7Z)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4H-pyrano[3,4-d]pyrazole-3-carboxylate;hydroxide
CID 159453892
ethyl 1-(4-bromophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 9267927
ethyl 5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carboxylate
CID 18771436
ethyl 3-(2,4-dichlorophenyl)-12-(3-hydroxyprop-1-ynyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxylate
CID 134840662
ethyl (2E)-2-[1-[(2,4-dichlorophenyl)methyl]-4,5-dihydrocyclopenta[d]pyrazol-6-ylidene]acetate
CID 153388169
(7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5,6-dihydro-4H-indazole-3-carboxylic acid
CID 59836254
ethyl 5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-(2,2,2-trideuterioethyl)pyrazole-3-carboxylate
CID 87607226
ethyl 1-[(2,4-dichlorophenyl)methyl]-5-(4-methylphenyl)pyrazole-3-carboxylate
CID 91872726
ethyl 1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)pyrazole-5-carboxylate
CID 91872719

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).