1-(1,1-dioxothiolan-3-yl)-N-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide

C20H25N3O3S — CID 17015956

IUPAC1-(1,1-dioxothiolan-3-yl)-N-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESO=C(NCCc1ccccc1)c1nn(C2CCS(=O)(=O)C2)c2c1CCCC2
InChIInChI=1S/C20H25N3O3S/c24-20(21-12-10-15-6-2-1-3-7-15)19-17-8-4-5-9-18(17)23(22-19)16-11-13-27(25,26)14-16/h1-3,6-7,16H,4-5,8-14H2,(H,21,24)
InChIKeyNNMJSVWTPRLFOG-UHFFFAOYSA-N
MW387.51 g/mol
LogP2.09
Rot. Bonds5

About 1-(1,1-dioxothiolan-3-yl)-N-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide

1-(1,1-dioxothiolan-3-yl)-N-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide (PubChem CID 17015956) has the molecular formula C20H25N3O3S and a molecular weight of 387.51 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-N-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-N-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
PubChem CID17015956
Molecular FormulaC20H25N3O3S
Molecular Weight387.51 g/mol
Exact Mass387.16
IUPAC Name1-(1,1-dioxothiolan-3-yl)-N-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESO=C(NCCc1ccccc1)c1nn(C2CCS(=O)(=O)C2)c2c1CCCC2
InChIInChI=1S/C20H25N3O3S/c24-20(21-12-10-15-6-2-1-3-7-15)19-17-8-4-5-9-18(17)23(22-19)16-11-13-27(25,26)14-16/h1-3,6-7,16H,4-5,8-14H2,(H,21,24)
InChIKeyNNMJSVWTPRLFOG-UHFFFAOYSA-N
XLogP2.09
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-fluoroanilino)-2-oxoethyl] 1-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydroindazole-3-carboxylate
CID 56730892
1-[(3R)-1,1-dioxothiolan-3-yl]-N-[2-(4-methoxyphenyl)ethyl]-5-phenylpyrazole-3-carboxamide
CID 42343543
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
4-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-phenylethyl)piperazine-1-carbothioamide
CID 9284168
3-N-(1,1-dioxothiolan-3-yl)-1-N-(2-phenylethyl)benzene-1,3-dicarboxamide
CID 109055261
N-[2-(4-chlorophenyl)ethyl]-5-(3,4-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxamide
CID 51662622
1-(1,1-dioxothiolan-3-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45148451
2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]-N-(2-phenylethyl)acetamide
CID 90508231
[2-oxo-2-(2-phenylethylamino)ethyl] 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 7677728
1-cyclohexyl-N-[(1R)-1-phenylpropyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 59836372

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-N-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-N-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide (CID 17015956) is 1-(1,1-dioxothiolan-3-yl)-N-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-N-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-N-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide is O=C(NCCc1ccccc1)c1nn(C2CCS(=O)(=O)C2)c2c1CCCC2.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-N-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
The InChIKey is NNMJSVWTPRLFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3S/c24-20(21-12-10-15-6-2-1-3-7-15)19-17-8-4-5-9-18(17)23(22-19)16-11-13-27(25,26)14-16/h1-3,6-7,16H,4-5,8-14H2,(H,21,24).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-N-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
1-(1,1-dioxothiolan-3-yl)-N-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide has a molecular weight of 387.51 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-N-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide is sourced from PubChem (CID 17015956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).