N-(1,1-dioxothiolan-3-yl)-N,1,3-trimethyl-4-(methylaminomethyl)pyrazol-5-amine

C12H22N4O2S — CID 43648985

IUPACN-(1,1-dioxothiolan-3-yl)-N,1,3-trimethyl-4-(methylaminomethyl)pyrazol-5-amine
SMILESCNCc1c(C)nn(C)c1N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H22N4O2S/c1-9-11(7-13-2)12(16(4)14-9)15(3)10-5-6-19(17,18)8-10/h10,13H,5-8H2,1-4H3
InChIKeyLMSLAVKMLVZXIQ-UHFFFAOYSA-N
MW286.40 g/mol
LogP0.07
Rot. Bonds4

About N-(1,1-dioxothiolan-3-yl)-N,1,3-trimethyl-4-(methylaminomethyl)pyrazol-5-amine

N-(1,1-dioxothiolan-3-yl)-N,1,3-trimethyl-4-(methylaminomethyl)pyrazol-5-amine (PubChem CID 43648985) has the molecular formula C12H22N4O2S and a molecular weight of 286.40 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N,1,3-trimethyl-4-(methylaminomethyl)pyrazol-5-amine.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N,1,3-trimethyl-4-(methylaminomethyl)pyrazol-5-amine
PubChem CID43648985
Molecular FormulaC12H22N4O2S
Molecular Weight286.40 g/mol
Exact Mass286.15
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N,1,3-trimethyl-4-(methylaminomethyl)pyrazol-5-amine
SMILESCNCc1c(C)nn(C)c1N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H22N4O2S/c1-9-11(7-13-2)12(16(4)14-9)15(3)10-5-6-19(17,18)8-10/h10,13H,5-8H2,1-4H3
InChIKeyLMSLAVKMLVZXIQ-UHFFFAOYSA-N
XLogP0.07
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N,1,3-trimethyl-4-(methylaminomethyl)pyrazol-5-amine?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N,1,3-trimethyl-4-(methylaminomethyl)pyrazol-5-amine (CID 43648985) is N-(1,1-dioxothiolan-3-yl)-N,1,3-trimethyl-4-(methylaminomethyl)pyrazol-5-amine.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N,1,3-trimethyl-4-(methylaminomethyl)pyrazol-5-amine?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N,1,3-trimethyl-4-(methylaminomethyl)pyrazol-5-amine is CNCc1c(C)nn(C)c1N(C)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N,1,3-trimethyl-4-(methylaminomethyl)pyrazol-5-amine?
The InChIKey is LMSLAVKMLVZXIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O2S/c1-9-11(7-13-2)12(16(4)14-9)15(3)10-5-6-19(17,18)8-10/h10,13H,5-8H2,1-4H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N,1,3-trimethyl-4-(methylaminomethyl)pyrazol-5-amine?
N-(1,1-dioxothiolan-3-yl)-N,1,3-trimethyl-4-(methylaminomethyl)pyrazol-5-amine has a molecular weight of 286.40 g/mol, XLogP of 0.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N,1,3-trimethyl-4-(methylaminomethyl)pyrazol-5-amine is sourced from PubChem (CID 43648985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).