N-[[1-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-4-yl]methyl]-2-methoxyethanamine

C12H21N3O3S — CID 66440486

IUPACN-[[1-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-4-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cnn(C2CCS(=O)(=O)C2)c1C
InChIInChI=1S/C12H21N3O3S/c1-10-11(7-13-4-5-18-2)8-14-15(10)12-3-6-19(16,17)9-12/h8,12-13H,3-7,9H2,1-2H3
InChIKeyDNAXMUCUTQKPFD-UHFFFAOYSA-N
MW287.39 g/mol
LogP0.29
Rot. Bonds6

About N-[[1-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-4-yl]methyl]-2-methoxyethanamine

N-[[1-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-4-yl]methyl]-2-methoxyethanamine (PubChem CID 66440486) has the molecular formula C12H21N3O3S and a molecular weight of 287.39 g/mol. Its IUPAC name is N-[[1-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-4-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[1-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-4-yl]methyl]-2-methoxyethanamine
PubChem CID66440486
Molecular FormulaC12H21N3O3S
Molecular Weight287.39 g/mol
Exact Mass287.13
IUPAC NameN-[[1-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-4-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cnn(C2CCS(=O)(=O)C2)c1C
InChIInChI=1S/C12H21N3O3S/c1-10-11(7-13-4-5-18-2)8-14-15(10)12-3-6-19(16,17)9-12/h8,12-13H,3-7,9H2,1-2H3
InChIKeyDNAXMUCUTQKPFD-UHFFFAOYSA-N
XLogP0.29
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(1-cycloheptyl-5-methylpyrazol-4-yl)methyl]-2-methoxyethanamine
CID 66442547
1-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-5-methylpyrazole-4-carboxamide
CID 94237847
N-[[1-(1,1-dioxothiolan-3-yl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]propan-1-amine
CID 66441292
N-[[2-(1,1-dioxothiolan-3-yl)oxyphenyl]methyl]-2-methoxyethanamine
CID 63056655
N-cyclopentyl-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide
CID 75357656
N-[3-(dimethylamino)propyl]-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide
CID 110383613
N-(cyclobutylmethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazole-4-carboxamide
CID 97311808
N-[(1-butan-2-yl-5-methylpyrazol-4-yl)methyl]-2-methoxyethanamine
CID 66442755
5-(3,4-dimethylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)pyrazole-3-carboxamide
CID 51662571
N-[[3-(1,1-dioxothiolan-3-yl)imidazol-4-yl]methyl]propan-1-amine
CID 66147330
1-(1,1-dioxothiolan-3-yl)-3-(2-methoxyethyl)pyrazol-5-amine
CID 43159044
1-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)pyrazole-4-carboxamide
CID 97314724

Frequently Asked Questions

What is the IUPAC name of N-[[1-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-4-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[1-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-4-yl]methyl]-2-methoxyethanamine (CID 66440486) is N-[[1-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-4-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[1-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-4-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[1-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-4-yl]methyl]-2-methoxyethanamine is COCCNCc1cnn(C2CCS(=O)(=O)C2)c1C.
What is the InChIKey of N-[[1-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-4-yl]methyl]-2-methoxyethanamine?
The InChIKey is DNAXMUCUTQKPFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3S/c1-10-11(7-13-4-5-18-2)8-14-15(10)12-3-6-19(16,17)9-12/h8,12-13H,3-7,9H2,1-2H3.
What are the key properties of N-[[1-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-4-yl]methyl]-2-methoxyethanamine?
N-[[1-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-4-yl]methyl]-2-methoxyethanamine has a molecular weight of 287.39 g/mol, XLogP of 0.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-4-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 66440486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).