N-[(1,1-dioxothiolan-3-yl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine

C13H21N3O2S — CID 54915682

IUPACN-[(1,1-dioxothiolan-3-yl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine
SMILESCn1ncc2c1CCCC2NCC1CCS(=O)(=O)C1
InChIInChI=1S/C13H21N3O2S/c1-16-13-4-2-3-12(11(13)8-15-16)14-7-10-5-6-19(17,18)9-10/h8,10,12,14H,2-7,9H2,1H3
InChIKeyPLBJEAWVZVOMGN-UHFFFAOYSA-N
MW283.40 g/mol
LogP0.82
Rot. Bonds3

About N-[(1,1-dioxothiolan-3-yl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine

N-[(1,1-dioxothiolan-3-yl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine (PubChem CID 54915682) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-3-yl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-3-yl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine
PubChem CID54915682
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC NameN-[(1,1-dioxothiolan-3-yl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine
SMILESCn1ncc2c1CCCC2NCC1CCS(=O)(=O)C1
InChIInChI=1S/C13H21N3O2S/c1-16-13-4-2-3-12(11(13)8-15-16)14-7-10-5-6-19(17,18)9-10/h8,10,12,14H,2-7,9H2,1H3
InChIKeyPLBJEAWVZVOMGN-UHFFFAOYSA-N
XLogP0.82
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-methyl-N-[(2-methylcyclopropyl)methyl]-4,5,6,7-tetrahydroindazol-4-amine
CID 115694381
1-methyl-N-(oxan-3-ylmethyl)-4,5,6,7-tetrahydroindazol-4-amine
CID 54907070
1-methyl-N-[(4-methylmorpholin-2-yl)methyl]-4,5,6,7-tetrahydroindazol-4-amine
CID 79082528
1-methyl-N-propyl-4,5,6,7-tetrahydroindazol-4-amine
CID 43254492
(4S)-1-methyl-N-[[(6S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]-4,5,6,7-tetrahydroindazol-4-amine
CID 136905513
1-methyl-N-[(5-methyloxolan-2-yl)methyl]-4,5,6,7-tetrahydroindazol-4-amine
CID 82834722
1-methyl-N-(2-methylsulfinylethyl)-4,5,6,7-tetrahydroindazol-4-amine
CID 115720859
N-[2-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]ethyl]acetamide
CID 43254668
1-[[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]methyl]cycloheptan-1-ol
CID 65122988
N-benzyl-1-methyl-4,5,6,7-tetrahydroindazol-4-amine
CID 43247637
N-(2-chloroprop-2-enyl)-1-methyl-4,5,6,7-tetrahydroindazol-4-amine
CID 115890898
N-(2-ethylsulfinylethyl)-1-methyl-4,5,6,7-tetrahydroindazol-4-amine
CID 115719018

Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine?
The IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine (CID 54915682) is N-[(1,1-dioxothiolan-3-yl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine.
What is the SMILES notation for N-[(1,1-dioxothiolan-3-yl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine?
The canonical SMILES for N-[(1,1-dioxothiolan-3-yl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine is Cn1ncc2c1CCCC2NCC1CCS(=O)(=O)C1.
What is the InChIKey of N-[(1,1-dioxothiolan-3-yl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine?
The InChIKey is PLBJEAWVZVOMGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-16-13-4-2-3-12(11(13)8-15-16)14-7-10-5-6-19(17,18)9-10/h8,10,12,14H,2-7,9H2,1H3.
What are the key properties of N-[(1,1-dioxothiolan-3-yl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine?
N-[(1,1-dioxothiolan-3-yl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine has a molecular weight of 283.40 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothiolan-3-yl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine is sourced from PubChem (CID 54915682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).