N-(1,1-dioxothian-4-yl)-1-ethylpyrazol-4-amine

C10H17N3O2S — CID 43543248

IUPACN-(1,1-dioxothian-4-yl)-1-ethylpyrazol-4-amine
SMILESCCn1cc(NC2CCS(=O)(=O)CC2)cn1
InChIInChI=1S/C10H17N3O2S/c1-2-13-8-10(7-11-13)12-9-3-5-16(14,15)6-4-9/h7-9,12H,2-6H2,1H3
InChIKeyYNCBIZOTIZOQLD-UHFFFAOYSA-N
MW243.33 g/mol
LogP0.89
Rot. Bonds3

About N-(1,1-dioxothian-4-yl)-1-ethylpyrazol-4-amine

N-(1,1-dioxothian-4-yl)-1-ethylpyrazol-4-amine (PubChem CID 43543248) has the molecular formula C10H17N3O2S and a molecular weight of 243.33 g/mol. Its IUPAC name is N-(1,1-dioxothian-4-yl)-1-ethylpyrazol-4-amine.

Molecular Properties

Compound NameN-(1,1-dioxothian-4-yl)-1-ethylpyrazol-4-amine
PubChem CID43543248
Molecular FormulaC10H17N3O2S
Molecular Weight243.33 g/mol
Exact Mass243.10
IUPAC NameN-(1,1-dioxothian-4-yl)-1-ethylpyrazol-4-amine
SMILESCCn1cc(NC2CCS(=O)(=O)CC2)cn1
InChIInChI=1S/C10H17N3O2S/c1-2-13-8-10(7-11-13)12-9-3-5-16(14,15)6-4-9/h7-9,12H,2-6H2,1H3
InChIKeyYNCBIZOTIZOQLD-UHFFFAOYSA-N
XLogP0.89
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothian-4-yl)-1-ethylpyrazol-4-amine?
The IUPAC name of N-(1,1-dioxothian-4-yl)-1-ethylpyrazol-4-amine (CID 43543248) is N-(1,1-dioxothian-4-yl)-1-ethylpyrazol-4-amine.
What is the SMILES notation for N-(1,1-dioxothian-4-yl)-1-ethylpyrazol-4-amine?
The canonical SMILES for N-(1,1-dioxothian-4-yl)-1-ethylpyrazol-4-amine is CCn1cc(NC2CCS(=O)(=O)CC2)cn1.
What is the InChIKey of N-(1,1-dioxothian-4-yl)-1-ethylpyrazol-4-amine?
The InChIKey is YNCBIZOTIZOQLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2S/c1-2-13-8-10(7-11-13)12-9-3-5-16(14,15)6-4-9/h7-9,12H,2-6H2,1H3.
What are the key properties of N-(1,1-dioxothian-4-yl)-1-ethylpyrazol-4-amine?
N-(1,1-dioxothian-4-yl)-1-ethylpyrazol-4-amine has a molecular weight of 243.33 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothian-4-yl)-1-ethylpyrazol-4-amine is sourced from PubChem (CID 43543248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).