3-N-ethyl-1-(3-fluorophenyl)-3-N-methyl-4-methylsulfonylpyrazole-3,5-diamine

C13H17FN4O2S — CID 102826146

IUPAC3-N-ethyl-1-(3-fluorophenyl)-3-N-methyl-4-methylsulfonylpyrazole-3,5-diamine
SMILESCCN(C)c1nn(-c2cccc(F)c2)c(N)c1S(C)(=O)=O
InChIInChI=1S/C13H17FN4O2S/c1-4-17(2)13-11(21(3,19)20)12(15)18(16-13)10-7-5-6-9(14)8-10/h5-8H,4,15H2,1-3H3
InChIKeyQMCBEIXVSJYIOG-UHFFFAOYSA-N
MW312.37 g/mol
LogP1.45
Rot. Bonds4

About 3-N-ethyl-1-(3-fluorophenyl)-3-N-methyl-4-methylsulfonylpyrazole-3,5-diamine

3-N-ethyl-1-(3-fluorophenyl)-3-N-methyl-4-methylsulfonylpyrazole-3,5-diamine (PubChem CID 102826146) has the molecular formula C13H17FN4O2S and a molecular weight of 312.37 g/mol. Its IUPAC name is 3-N-ethyl-1-(3-fluorophenyl)-3-N-methyl-4-methylsulfonylpyrazole-3,5-diamine.

Molecular Properties

Compound Name3-N-ethyl-1-(3-fluorophenyl)-3-N-methyl-4-methylsulfonylpyrazole-3,5-diamine
PubChem CID102826146
Molecular FormulaC13H17FN4O2S
Molecular Weight312.37 g/mol
Exact Mass312.11
IUPAC Name3-N-ethyl-1-(3-fluorophenyl)-3-N-methyl-4-methylsulfonylpyrazole-3,5-diamine
SMILESCCN(C)c1nn(-c2cccc(F)c2)c(N)c1S(C)(=O)=O
InChIInChI=1S/C13H17FN4O2S/c1-4-17(2)13-11(21(3,19)20)12(15)18(16-13)10-7-5-6-9(14)8-10/h5-8H,4,15H2,1-3H3
InChIKeyQMCBEIXVSJYIOG-UHFFFAOYSA-N
XLogP1.45
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-N-ethyl-1-(3-fluorophenyl)-3-N-methyl-4-methylsulfonylpyrazole-3,5-diamine?
The IUPAC name of 3-N-ethyl-1-(3-fluorophenyl)-3-N-methyl-4-methylsulfonylpyrazole-3,5-diamine (CID 102826146) is 3-N-ethyl-1-(3-fluorophenyl)-3-N-methyl-4-methylsulfonylpyrazole-3,5-diamine.
What is the SMILES notation for 3-N-ethyl-1-(3-fluorophenyl)-3-N-methyl-4-methylsulfonylpyrazole-3,5-diamine?
The canonical SMILES for 3-N-ethyl-1-(3-fluorophenyl)-3-N-methyl-4-methylsulfonylpyrazole-3,5-diamine is CCN(C)c1nn(-c2cccc(F)c2)c(N)c1S(C)(=O)=O.
What is the InChIKey of 3-N-ethyl-1-(3-fluorophenyl)-3-N-methyl-4-methylsulfonylpyrazole-3,5-diamine?
The InChIKey is QMCBEIXVSJYIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4O2S/c1-4-17(2)13-11(21(3,19)20)12(15)18(16-13)10-7-5-6-9(14)8-10/h5-8H,4,15H2,1-3H3.
What are the key properties of 3-N-ethyl-1-(3-fluorophenyl)-3-N-methyl-4-methylsulfonylpyrazole-3,5-diamine?
3-N-ethyl-1-(3-fluorophenyl)-3-N-methyl-4-methylsulfonylpyrazole-3,5-diamine has a molecular weight of 312.37 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-ethyl-1-(3-fluorophenyl)-3-N-methyl-4-methylsulfonylpyrazole-3,5-diamine is sourced from PubChem (CID 102826146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).