diethyl 1-[2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3,4,5,6-tetrahydro-1H-indazol-2-yl]-2-oxoethyl]triazole-4,5-dicarboxylate

C30H29F2N5O5 — CID 5091273

IUPACdiethyl 1-[2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3,4,5,6-tetrahydro-1H-indazol-2-yl]-2-oxoethyl]triazole-4,5-dicarboxylate
SMILESCCOC(=O)c1nnn(CC(=O)N2NC3=C(CCCC3=Cc3ccc(F)cc3)C2c2ccc(F)cc2)c1C(=O)OCC
InChIInChI=1S/C30H29F2N5O5/c1-3-41-29(39)26-28(30(40)42-4-2)36(35-33-26)17-24(38)37-27(19-10-14-22(32)15-11-19)23-7-5-6-20(25(23)34-37)16-18-8-12-21(31)13-9-18/h8-16,27,34H,3-7,17H2,1-2H3
InChIKeyIFIVQZSKFPRFEK-UHFFFAOYSA-N
MW577.59 g/mol
LogP4.52
Rot. Bonds8

About diethyl 1-[2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3,4,5,6-tetrahydro-1H-indazol-2-yl]-2-oxoethyl]triazole-4,5-dicarboxylate

diethyl 1-[2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3,4,5,6-tetrahydro-1H-indazol-2-yl]-2-oxoethyl]triazole-4,5-dicarboxylate (PubChem CID 5091273) has the molecular formula C30H29F2N5O5 and a molecular weight of 577.59 g/mol. Its IUPAC name is diethyl 1-[2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3,4,5,6-tetrahydro-1H-indazol-2-yl]-2-oxoethyl]triazole-4,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-[2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3,4,5,6-tetrahydro-1H-indazol-2-yl]-2-oxoethyl]triazole-4,5-dicarboxylate
PubChem CID5091273
Molecular FormulaC30H29F2N5O5
Molecular Weight577.59 g/mol
Exact Mass577.21
IUPAC Namediethyl 1-[2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3,4,5,6-tetrahydro-1H-indazol-2-yl]-2-oxoethyl]triazole-4,5-dicarboxylate
SMILESCCOC(=O)c1nnn(CC(=O)N2NC3=C(CCCC3=Cc3ccc(F)cc3)C2c2ccc(F)cc2)c1C(=O)OCC
InChIInChI=1S/C30H29F2N5O5/c1-3-41-29(39)26-28(30(40)42-4-2)36(35-33-26)17-24(38)37-27(19-10-14-22(32)15-11-19)23-7-5-6-20(25(23)34-37)16-18-8-12-21(31)13-9-18/h8-16,27,34H,3-7,17H2,1-2H3
InChIKeyIFIVQZSKFPRFEK-UHFFFAOYSA-N
XLogP4.52
TPSA115.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.59
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze diethyl 1-[2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3,4,5,6-tetrahydro-1H-indazol-2-yl]-2-oxoethyl]triazole-4,5-dicarboxylate with MolForge

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Related Compounds

1-[(3R,7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3,4,5,6-tetrahydro-1H-indazol-2-yl]-2-(4-phenoxyphenoxy)ethanone
CID 2312111
[(3S,7E)-7-benzylidene-3-phenyl-3,4,5,6-tetrahydro-1H-indazol-2-yl]-(4-fluorophenyl)methanone
CID 2327718
diethyl 1-[2-[(7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]triazole-4,5-dicarboxylate
CID 22305929
N-[(3S,7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3,4,5,6-tetrahydro-1H-indazole-2-carbothioyl]-4-methoxybenzamide
CID 2373810
1-[(3R,7E)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3,4,5,6-tetrahydro-1H-indazol-2-yl]-2-(2-fluorophenoxy)ethanone
CID 2316833
4-[(3R,7E)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3,4,5,6-tetrahydro-1H-indazol-2-yl]-4-oxobutanoic acid
CID 2337829
[(3S)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3,4,5,6-tetrahydro-1H-indazol-2-yl]-(2-phenylquinolin-4-yl)methanone
CID 7040673
(5E,9R)-9-(4-fluorophenyl)-5-[(4-fluorophenyl)methylidene]-6,7,8,9-tetrahydro-4H-tetrazolo[5,1-b]quinazoline
CID 135726710
(3R,7E)-3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3,4,5,6-tetrahydro-1H-indazole-2-carbothioamide
CID 2303457
diethyl 1-[2-[5-(4-chlorophenyl)-3-(4-methoxyphenyl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl]triazole-4,5-dicarboxylate
CID 4748145
diethyl 1-[2-(2,4-difluoroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate
CID 20852224
ethyl 2-[(7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 6110315

Frequently Asked Questions

What is the IUPAC name of diethyl 1-[2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3,4,5,6-tetrahydro-1H-indazol-2-yl]-2-oxoethyl]triazole-4,5-dicarboxylate?
The IUPAC name of diethyl 1-[2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3,4,5,6-tetrahydro-1H-indazol-2-yl]-2-oxoethyl]triazole-4,5-dicarboxylate (CID 5091273) is diethyl 1-[2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3,4,5,6-tetrahydro-1H-indazol-2-yl]-2-oxoethyl]triazole-4,5-dicarboxylate.
What is the SMILES notation for diethyl 1-[2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3,4,5,6-tetrahydro-1H-indazol-2-yl]-2-oxoethyl]triazole-4,5-dicarboxylate?
The canonical SMILES for diethyl 1-[2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3,4,5,6-tetrahydro-1H-indazol-2-yl]-2-oxoethyl]triazole-4,5-dicarboxylate is CCOC(=O)c1nnn(CC(=O)N2NC3=C(CCCC3=Cc3ccc(F)cc3)C2c2ccc(F)cc2)c1C(=O)OCC.
What is the InChIKey of diethyl 1-[2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3,4,5,6-tetrahydro-1H-indazol-2-yl]-2-oxoethyl]triazole-4,5-dicarboxylate?
The InChIKey is IFIVQZSKFPRFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F2N5O5/c1-3-41-29(39)26-28(30(40)42-4-2)36(35-33-26)17-24(38)37-27(19-10-14-22(32)15-11-19)23-7-5-6-20(25(23)34-37)16-18-8-12-21(31)13-9-18/h8-16,27,34H,3-7,17H2,1-2H3.
What are the key properties of diethyl 1-[2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3,4,5,6-tetrahydro-1H-indazol-2-yl]-2-oxoethyl]triazole-4,5-dicarboxylate?
diethyl 1-[2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3,4,5,6-tetrahydro-1H-indazol-2-yl]-2-oxoethyl]triazole-4,5-dicarboxylate has a molecular weight of 577.59 g/mol, XLogP of 4.52, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-[2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3,4,5,6-tetrahydro-1H-indazol-2-yl]-2-oxoethyl]triazole-4,5-dicarboxylate is sourced from PubChem (CID 5091273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).