methyl 4-[[1-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]benzoate

C20H23N3O5S — CID 17015943

IUPACmethyl 4-[[1-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2nn(C3CCS(=O)(=O)C3)c3c2CCCC3)cc1
InChIInChI=1S/C20H23N3O5S/c1-28-20(25)13-6-8-14(9-7-13)21-19(24)18-16-4-2-3-5-17(16)23(22-18)15-10-11-29(26,27)12-15/h6-9,15H,2-5,10-12H2,1H3,(H,21,24)
InChIKeyAFOVTGDPGFCJLV-UHFFFAOYSA-N
MW417.49 g/mol
LogP2.16
Rot. Bonds4

About methyl 4-[[1-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]benzoate

methyl 4-[[1-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]benzoate (PubChem CID 17015943) has the molecular formula C20H23N3O5S and a molecular weight of 417.49 g/mol. Its IUPAC name is methyl 4-[[1-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[1-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]benzoate
PubChem CID17015943
Molecular FormulaC20H23N3O5S
Molecular Weight417.49 g/mol
Exact Mass417.14
IUPAC Namemethyl 4-[[1-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2nn(C3CCS(=O)(=O)C3)c3c2CCCC3)cc1
InChIInChI=1S/C20H23N3O5S/c1-28-20(25)13-6-8-14(9-7-13)21-19(24)18-16-4-2-3-5-17(16)23(22-18)15-10-11-29(26,27)12-15/h6-9,15H,2-5,10-12H2,1H3,(H,21,24)
InChIKeyAFOVTGDPGFCJLV-UHFFFAOYSA-N
XLogP2.16
TPSA107.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[1-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]benzoate with MolForge

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Related Compounds

1-(1,1-dioxothiolan-3-yl)-N-(4-ethoxyphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 110210589
1-(1,1-dioxothiolan-3-yl)-N-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 17015956
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
1-(1,1-dioxothiolan-3-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45148451
[2-(2-fluoroanilino)-2-oxoethyl] 1-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydroindazole-3-carboxylate
CID 56730892
ethyl 4-[[5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carbonyl]amino]benzoate
CID 21008529
N-(3-chloro-4-methoxyphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxamide
CID 27378314
methyl 4-[[3-(propan-2-ylcarbamoyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1-carbonyl]amino]benzoate
CID 109072689
4-benzamido-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]benzamide
CID 55556997
1-cyclohexyl-N-[2-(4-methoxyphenyl)-2-oxoethyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 59836213
N-(4-acetylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazole-3-carboxamide
CID 42341728
1-(1,1-dioxothiolan-3-yl)-N-(4-ethylphenyl)-5-methylpyrazole-4-carboxamide
CID 110383680

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[1-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]benzoate (CID 17015943) is methyl 4-[[1-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[1-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[1-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)c2nn(C3CCS(=O)(=O)C3)c3c2CCCC3)cc1.
What is the InChIKey of methyl 4-[[1-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]benzoate?
The InChIKey is AFOVTGDPGFCJLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5S/c1-28-20(25)13-6-8-14(9-7-13)21-19(24)18-16-4-2-3-5-17(16)23(22-18)15-10-11-29(26,27)12-15/h6-9,15H,2-5,10-12H2,1H3,(H,21,24).
What are the key properties of methyl 4-[[1-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]benzoate?
methyl 4-[[1-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]benzoate has a molecular weight of 417.49 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]benzoate is sourced from PubChem (CID 17015943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).