1-(1,1-dioxothiolan-3-yl)-3-(1-ethylpyrazol-4-yl)-N-methylpropan-2-amine

C13H23N3O2S — CID 105114914

IUPAC1-(1,1-dioxothiolan-3-yl)-3-(1-ethylpyrazol-4-yl)-N-methylpropan-2-amine
SMILESCCn1cc(CC(CC2CCS(=O)(=O)C2)NC)cn1
InChIInChI=1S/C13H23N3O2S/c1-3-16-9-12(8-15-16)7-13(14-2)6-11-4-5-19(17,18)10-11/h8-9,11,13-14H,3-7,10H2,1-2H3
InChIKeyOUFHFUXHPOBMGG-UHFFFAOYSA-N
MW285.41 g/mol
LogP0.86
Rot. Bonds6

About 1-(1,1-dioxothiolan-3-yl)-3-(1-ethylpyrazol-4-yl)-N-methylpropan-2-amine

1-(1,1-dioxothiolan-3-yl)-3-(1-ethylpyrazol-4-yl)-N-methylpropan-2-amine (PubChem CID 105114914) has the molecular formula C13H23N3O2S and a molecular weight of 285.41 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-(1-ethylpyrazol-4-yl)-N-methylpropan-2-amine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-(1-ethylpyrazol-4-yl)-N-methylpropan-2-amine
PubChem CID105114914
Molecular FormulaC13H23N3O2S
Molecular Weight285.41 g/mol
Exact Mass285.15
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-(1-ethylpyrazol-4-yl)-N-methylpropan-2-amine
SMILESCCn1cc(CC(CC2CCS(=O)(=O)C2)NC)cn1
InChIInChI=1S/C13H23N3O2S/c1-3-16-9-12(8-15-16)7-13(14-2)6-11-4-5-19(17,18)10-11/h8-9,11,13-14H,3-7,10H2,1-2H3
InChIKeyOUFHFUXHPOBMGG-UHFFFAOYSA-N
XLogP0.86
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-bromo-3-pyridinyl)-3-(1,1-dioxothiolan-3-yl)-N-methylpropan-2-amine
CID 105181281
1-(3,4-dichlorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-methylpropan-2-amine
CID 105136564
1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(1-ethylpyrazol-4-yl)ethanamine
CID 115336818
[1-cyclobutyl-3-(1-ethylpyrazol-4-yl)propan-2-yl]hydrazine
CID 103170429
1-(1,1-dioxothiolan-3-yl)-N-methyl-3-thiophen-3-ylpropan-2-amine
CID 105137616
1-(3-chloro-4-fluorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-methylpropan-2-amine
CID 103043029
2-(1,1-dioxothiolan-3-yl)-1-(1-ethylpyrazol-4-yl)ethanone
CID 105083234
1-(1,1-dioxothiolan-3-yl)-N-methylhexan-2-amine
CID 105125639
1-(3-bromo-4-methoxyphenyl)-3-(1,1-dioxothiolan-3-yl)-N-methylpropan-2-amine
CID 105111135
1-cyclooctyl-2-(1-ethylpyrazol-4-yl)-N-methylethanamine
CID 80603195
2-(1-ethylpyrazol-4-yl)-N-methyl-1-(oxan-4-yl)ethanamine
CID 65334757
[4-cyclopentyl-1-(1-ethylpyrazol-4-yl)butan-2-yl]hydrazine
CID 105291380

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-(1-ethylpyrazol-4-yl)-N-methylpropan-2-amine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-(1-ethylpyrazol-4-yl)-N-methylpropan-2-amine (CID 105114914) is 1-(1,1-dioxothiolan-3-yl)-3-(1-ethylpyrazol-4-yl)-N-methylpropan-2-amine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-(1-ethylpyrazol-4-yl)-N-methylpropan-2-amine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-(1-ethylpyrazol-4-yl)-N-methylpropan-2-amine is CCn1cc(CC(CC2CCS(=O)(=O)C2)NC)cn1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-(1-ethylpyrazol-4-yl)-N-methylpropan-2-amine?
The InChIKey is OUFHFUXHPOBMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2S/c1-3-16-9-12(8-15-16)7-13(14-2)6-11-4-5-19(17,18)10-11/h8-9,11,13-14H,3-7,10H2,1-2H3.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-(1-ethylpyrazol-4-yl)-N-methylpropan-2-amine?
1-(1,1-dioxothiolan-3-yl)-3-(1-ethylpyrazol-4-yl)-N-methylpropan-2-amine has a molecular weight of 285.41 g/mol, XLogP of 0.86, 6 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)-3-(1-ethylpyrazol-4-yl)-N-methylpropan-2-amine is sourced from PubChem (CID 105114914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).