[2-(2-fluoroanilino)-2-oxoethyl] 1-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydroindazole-3-carboxylate

C20H22FN3O5S — CID 56730892

IUPAC[2-(2-fluoroanilino)-2-oxoethyl] 1-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydroindazole-3-carboxylate
SMILESO=C(COC(=O)c1nn(C2CCS(=O)(=O)C2)c2c1CCCC2)Nc1ccccc1F
InChIInChI=1S/C20H22FN3O5S/c21-15-6-2-3-7-16(15)22-18(25)11-29-20(26)19-14-5-1-4-8-17(14)24(23-19)13-9-10-30(27,28)12-13/h2-3,6-7,13H,1,4-5,8-12H2,(H,22,25)
InChIKeyBGVHDIJFQGIYOV-UHFFFAOYSA-N
MW435.48 g/mol
LogP2.06
Rot. Bonds5

About [2-(2-fluoroanilino)-2-oxoethyl] 1-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydroindazole-3-carboxylate

[2-(2-fluoroanilino)-2-oxoethyl] 1-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydroindazole-3-carboxylate (PubChem CID 56730892) has the molecular formula C20H22FN3O5S and a molecular weight of 435.48 g/mol. Its IUPAC name is [2-(2-fluoroanilino)-2-oxoethyl] 1-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydroindazole-3-carboxylate.

Molecular Properties

Compound Name[2-(2-fluoroanilino)-2-oxoethyl] 1-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydroindazole-3-carboxylate
PubChem CID56730892
Molecular FormulaC20H22FN3O5S
Molecular Weight435.48 g/mol
Exact Mass435.13
IUPAC Name[2-(2-fluoroanilino)-2-oxoethyl] 1-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydroindazole-3-carboxylate
SMILESO=C(COC(=O)c1nn(C2CCS(=O)(=O)C2)c2c1CCCC2)Nc1ccccc1F
InChIInChI=1S/C20H22FN3O5S/c21-15-6-2-3-7-16(15)22-18(25)11-29-20(26)19-14-5-1-4-8-17(14)24(23-19)13-9-10-30(27,28)12-13/h2-3,6-7,13H,1,4-5,8-12H2,(H,22,25)
InChIKeyBGVHDIJFQGIYOV-UHFFFAOYSA-N
XLogP2.06
TPSA107.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-(2-fluoroanilino)-2-oxoethyl] 1-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydroindazole-3-carboxylate with MolForge

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Related Compounds

1-(1,1-dioxothiolan-3-yl)-N-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 17015956
methyl 4-[[1-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]benzoate
CID 17015943
1-(1,1-dioxothiolan-3-yl)-N-(4-ethoxyphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 110210589
[2-(2-nitroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate
CID 30178402
2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]-N-(2-fluorophenyl)acetamide
CID 56724358
N-[4-(4-chlorophenyl)-1,2,5-oxadiazol-3-yl]-1-[(3S)-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 35338247
[2-(2-fluoroanilino)-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672525
[2-(2-fluoroanilino)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 7530760
2-(1,1-dioxothiolan-3-yl)-N-(2-ethoxyphenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxamide
CID 121067490
2-[(1,1-dioxothian-3-yl)amino]-N-(2-fluorophenyl)acetamide
CID 63924725
[2-(2-fluoroanilino)-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 7491309
[2-(2-fluoroanilino)-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2514343

Frequently Asked Questions

What is the IUPAC name of [2-(2-fluoroanilino)-2-oxoethyl] 1-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydroindazole-3-carboxylate?
The IUPAC name of [2-(2-fluoroanilino)-2-oxoethyl] 1-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydroindazole-3-carboxylate (CID 56730892) is [2-(2-fluoroanilino)-2-oxoethyl] 1-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydroindazole-3-carboxylate.
What is the SMILES notation for [2-(2-fluoroanilino)-2-oxoethyl] 1-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydroindazole-3-carboxylate?
The canonical SMILES for [2-(2-fluoroanilino)-2-oxoethyl] 1-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydroindazole-3-carboxylate is O=C(COC(=O)c1nn(C2CCS(=O)(=O)C2)c2c1CCCC2)Nc1ccccc1F.
What is the InChIKey of [2-(2-fluoroanilino)-2-oxoethyl] 1-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydroindazole-3-carboxylate?
The InChIKey is BGVHDIJFQGIYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O5S/c21-15-6-2-3-7-16(15)22-18(25)11-29-20(26)19-14-5-1-4-8-17(14)24(23-19)13-9-10-30(27,28)12-13/h2-3,6-7,13H,1,4-5,8-12H2,(H,22,25).
What are the key properties of [2-(2-fluoroanilino)-2-oxoethyl] 1-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydroindazole-3-carboxylate?
[2-(2-fluoroanilino)-2-oxoethyl] 1-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydroindazole-3-carboxylate has a molecular weight of 435.48 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluoroanilino)-2-oxoethyl] 1-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydroindazole-3-carboxylate is sourced from PubChem (CID 56730892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).