(7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5,6-dihydro-4H-indazole-3-carboxylic acid

C21H15Cl2FN2O2 — CID 59836254

IUPAC(7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5,6-dihydro-4H-indazole-3-carboxylic acid
SMILESO=C(O)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCC/C2=C\c1ccc(F)cc1
InChIInChI=1S/C21H15Cl2FN2O2/c22-14-6-9-18(17(23)11-14)26-20-13(10-12-4-7-15(24)8-5-12)2-1-3-16(20)19(25-26)21(27)28/h4-11H,1-3H2,(H,27,28)/b13-10+
InChIKeyZWISAFVGWBIPAB-JLHYYAGUSA-N
MW417.27 g/mol
LogP5.89
Rot. Bonds3

About (7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5,6-dihydro-4H-indazole-3-carboxylic acid

(7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5,6-dihydro-4H-indazole-3-carboxylic acid (PubChem CID 59836254) has the molecular formula C21H15Cl2FN2O2 and a molecular weight of 417.27 g/mol. Its IUPAC name is (7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5,6-dihydro-4H-indazole-3-carboxylic acid.

Molecular Properties

Compound Name(7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5,6-dihydro-4H-indazole-3-carboxylic acid
PubChem CID59836254
Molecular FormulaC21H15Cl2FN2O2
Molecular Weight417.27 g/mol
Exact Mass416.05
IUPAC Name(7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5,6-dihydro-4H-indazole-3-carboxylic acid
SMILESO=C(O)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCC/C2=C\c1ccc(F)cc1
InChIInChI=1S/C21H15Cl2FN2O2/c22-14-6-9-18(17(23)11-14)26-20-13(10-12-4-7-15(24)8-5-12)2-1-3-16(20)19(25-26)21(27)28/h4-11H,1-3H2,(H,27,28)/b13-10+
InChIKeyZWISAFVGWBIPAB-JLHYYAGUSA-N
XLogP5.89
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.27
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-N-(4-hydroxypiperidin-1-yl)-5,6-dihydro-4H-indazole-3-carboxamide
CID 73232848
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
(7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxylic acid
CID 58629493
1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-N-piperidin-1-yl-4,5,6,7-tetrahydropyrazolo[4,5-d]azepine-3-carboxamide
CID 67391152
(9E)-N-[(1R)-1-cyclohexylethyl]-1-(2,4-dichlorophenyl)-9-[(4-fluorophenyl)methylidene]-5,6,7,8-tetrahydro-4H-cycloocta[d]pyrazole-3-carboxamide
CID 16660680
[(9E)-1-(2,4-dichlorophenyl)-9-[(4-fluorophenyl)methylidene]-5,6,7,8-tetrahydro-4H-cycloocta[d]pyrazol-3-yl] N-piperidin-1-ylcarbamate
CID 68532425
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
(7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-N-(1-pyridin-2-ylpiperidin-4-yl)-5,6-dihydro-4H-indazole-3-carboxamide
CID 134136907
1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5,5-dioxo-N-piperidin-1-yl-4H-thiopyrano[3,4-d]pyrazole-3-carboxamide
CID 73126568
1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide
CID 90982782
(7E)-7-[(4-chlorophenyl)methylidene]-1-(2,4-dichlorophenyl)-N-[(1S)-1-phenylethyl]-5,6-dihydro-4H-indazole-3-carboxamide
CID 59836455

Frequently Asked Questions

What is the IUPAC name of (7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5,6-dihydro-4H-indazole-3-carboxylic acid?
The IUPAC name of (7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5,6-dihydro-4H-indazole-3-carboxylic acid (CID 59836254) is (7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5,6-dihydro-4H-indazole-3-carboxylic acid.
What is the SMILES notation for (7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5,6-dihydro-4H-indazole-3-carboxylic acid?
The canonical SMILES for (7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5,6-dihydro-4H-indazole-3-carboxylic acid is O=C(O)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCC/C2=C\c1ccc(F)cc1.
What is the InChIKey of (7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5,6-dihydro-4H-indazole-3-carboxylic acid?
The InChIKey is ZWISAFVGWBIPAB-JLHYYAGUSA-N. The full InChI is InChI=1S/C21H15Cl2FN2O2/c22-14-6-9-18(17(23)11-14)26-20-13(10-12-4-7-15(24)8-5-12)2-1-3-16(20)19(25-26)21(27)28/h4-11H,1-3H2,(H,27,28)/b13-10+.
What are the key properties of (7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5,6-dihydro-4H-indazole-3-carboxylic acid?
(7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5,6-dihydro-4H-indazole-3-carboxylic acid has a molecular weight of 417.27 g/mol, XLogP of 5.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5,6-dihydro-4H-indazole-3-carboxylic acid is sourced from PubChem (CID 59836254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).