2-[4-[(1,1-dioxothiolan-3-yl)amino]-4,5,6,7-tetrahydroindazol-1-yl]ethanol

C13H21N3O3S — CID 63162906

IUPAC2-[4-[(1,1-dioxothiolan-3-yl)amino]-4,5,6,7-tetrahydroindazol-1-yl]ethanol
SMILESO=S1(=O)CCC(NC2CCCc3c2cnn3CCO)C1
InChIInChI=1S/C13H21N3O3S/c17-6-5-16-13-3-1-2-12(11(13)8-14-16)15-10-4-7-20(18,19)9-10/h8,10,12,15,17H,1-7,9H2
InChIKeyQRVVKUOYESGCFQ-UHFFFAOYSA-N
MW299.40 g/mol
LogP0.03
Rot. Bonds4

About 2-[4-[(1,1-dioxothiolan-3-yl)amino]-4,5,6,7-tetrahydroindazol-1-yl]ethanol

2-[4-[(1,1-dioxothiolan-3-yl)amino]-4,5,6,7-tetrahydroindazol-1-yl]ethanol (PubChem CID 63162906) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is 2-[4-[(1,1-dioxothiolan-3-yl)amino]-4,5,6,7-tetrahydroindazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[(1,1-dioxothiolan-3-yl)amino]-4,5,6,7-tetrahydroindazol-1-yl]ethanol
PubChem CID63162906
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Name2-[4-[(1,1-dioxothiolan-3-yl)amino]-4,5,6,7-tetrahydroindazol-1-yl]ethanol
SMILESO=S1(=O)CCC(NC2CCCc3c2cnn3CCO)C1
InChIInChI=1S/C13H21N3O3S/c17-6-5-16-13-3-1-2-12(11(13)8-14-16)15-10-4-7-20(18,19)9-10/h8,10,12,15,17H,1-7,9H2
InChIKeyQRVVKUOYESGCFQ-UHFFFAOYSA-N
XLogP0.03
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-[(1,1-dioxothiolan-3-yl)amino]-4,5,6,7-tetrahydroindazol-1-yl]ethanol with MolForge

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Related Compounds

2-[4-[(3-aminocyclobutyl)amino]-4,5,6,7-tetrahydroindazol-1-yl]ethanol
CID 80560605
2-[4-(thian-3-ylamino)-4,5,6,7-tetrahydroindazol-1-yl]ethanol
CID 62873461
2-[4-[(1,5-dimethylpyrrolidin-3-yl)amino]-4,5,6,7-tetrahydroindazol-1-yl]ethanol
CID 81329080
2-[4-(2-methylpropylamino)-4,5,6,7-tetrahydroindazol-1-yl]ethanol
CID 43752513
3-chloro-N-[1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]-2,2-dimethylpropanamide
CID 63679207
2-[4-(prop-2-ynylamino)-4,5,6,7-tetrahydroindazol-1-yl]ethanol
CID 63953086
2-[[1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]sulfamoyl]acetic acid
CID 43697511
(2S)-N-[1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]pyrrolidine-2-carboxamide
CID 61156494
2-chloro-N-[1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]propanamide
CID 43695835
(2R)-N-[1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]piperidine-2-carboxamide
CID 104912794
2-[4-[(5-bromopyrimidin-2-yl)amino]-4,5,6,7-tetrahydroindazol-1-yl]ethanol
CID 75370275
2-[4-(2,2-dimethoxyethylamino)-4,5,6,7-tetrahydroindazol-1-yl]ethanol
CID 55234277

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1,1-dioxothiolan-3-yl)amino]-4,5,6,7-tetrahydroindazol-1-yl]ethanol?
The IUPAC name of 2-[4-[(1,1-dioxothiolan-3-yl)amino]-4,5,6,7-tetrahydroindazol-1-yl]ethanol (CID 63162906) is 2-[4-[(1,1-dioxothiolan-3-yl)amino]-4,5,6,7-tetrahydroindazol-1-yl]ethanol.
What is the SMILES notation for 2-[4-[(1,1-dioxothiolan-3-yl)amino]-4,5,6,7-tetrahydroindazol-1-yl]ethanol?
The canonical SMILES for 2-[4-[(1,1-dioxothiolan-3-yl)amino]-4,5,6,7-tetrahydroindazol-1-yl]ethanol is O=S1(=O)CCC(NC2CCCc3c2cnn3CCO)C1.
What is the InChIKey of 2-[4-[(1,1-dioxothiolan-3-yl)amino]-4,5,6,7-tetrahydroindazol-1-yl]ethanol?
The InChIKey is QRVVKUOYESGCFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S/c17-6-5-16-13-3-1-2-12(11(13)8-14-16)15-10-4-7-20(18,19)9-10/h8,10,12,15,17H,1-7,9H2.
What are the key properties of 2-[4-[(1,1-dioxothiolan-3-yl)amino]-4,5,6,7-tetrahydroindazol-1-yl]ethanol?
2-[4-[(1,1-dioxothiolan-3-yl)amino]-4,5,6,7-tetrahydroindazol-1-yl]ethanol has a molecular weight of 299.40 g/mol, XLogP of 0.03, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1,1-dioxothiolan-3-yl)amino]-4,5,6,7-tetrahydroindazol-1-yl]ethanol is sourced from PubChem (CID 63162906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).