2-[1-(1,1-dioxothian-4-yl)-5-fluoropyrazol-4-yl]ethanamine

C10H16FN3O2S — CID 115048818

IUPAC2-[1-(1,1-dioxothian-4-yl)-5-fluoropyrazol-4-yl]ethanamine
SMILESNCCc1cnn(C2CCS(=O)(=O)CC2)c1F
InChIInChI=1S/C10H16FN3O2S/c11-10-8(1-4-12)7-13-14(10)9-2-5-17(15,16)6-3-9/h7,9H,1-6,12H2
InChIKeyBULMIRXDPFGTGL-UHFFFAOYSA-N
MW261.32 g/mol
LogP0.27
Rot. Bonds3

About 2-[1-(1,1-dioxothian-4-yl)-5-fluoropyrazol-4-yl]ethanamine

2-[1-(1,1-dioxothian-4-yl)-5-fluoropyrazol-4-yl]ethanamine (PubChem CID 115048818) has the molecular formula C10H16FN3O2S and a molecular weight of 261.32 g/mol. Its IUPAC name is 2-[1-(1,1-dioxothian-4-yl)-5-fluoropyrazol-4-yl]ethanamine.

Molecular Properties

Compound Name2-[1-(1,1-dioxothian-4-yl)-5-fluoropyrazol-4-yl]ethanamine
PubChem CID115048818
Molecular FormulaC10H16FN3O2S
Molecular Weight261.32 g/mol
Exact Mass261.09
IUPAC Name2-[1-(1,1-dioxothian-4-yl)-5-fluoropyrazol-4-yl]ethanamine
SMILESNCCc1cnn(C2CCS(=O)(=O)CC2)c1F
InChIInChI=1S/C10H16FN3O2S/c11-10-8(1-4-12)7-13-14(10)9-2-5-17(15,16)6-3-9/h7,9H,1-6,12H2
InChIKeyBULMIRXDPFGTGL-UHFFFAOYSA-N
XLogP0.27
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,1-dioxothian-4-yl)-5-fluoropyrazol-4-yl]ethanamine?
The IUPAC name of 2-[1-(1,1-dioxothian-4-yl)-5-fluoropyrazol-4-yl]ethanamine (CID 115048818) is 2-[1-(1,1-dioxothian-4-yl)-5-fluoropyrazol-4-yl]ethanamine.
What is the SMILES notation for 2-[1-(1,1-dioxothian-4-yl)-5-fluoropyrazol-4-yl]ethanamine?
The canonical SMILES for 2-[1-(1,1-dioxothian-4-yl)-5-fluoropyrazol-4-yl]ethanamine is NCCc1cnn(C2CCS(=O)(=O)CC2)c1F.
What is the InChIKey of 2-[1-(1,1-dioxothian-4-yl)-5-fluoropyrazol-4-yl]ethanamine?
The InChIKey is BULMIRXDPFGTGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16FN3O2S/c11-10-8(1-4-12)7-13-14(10)9-2-5-17(15,16)6-3-9/h7,9H,1-6,12H2.
What are the key properties of 2-[1-(1,1-dioxothian-4-yl)-5-fluoropyrazol-4-yl]ethanamine?
2-[1-(1,1-dioxothian-4-yl)-5-fluoropyrazol-4-yl]ethanamine has a molecular weight of 261.32 g/mol, XLogP of 0.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,1-dioxothian-4-yl)-5-fluoropyrazol-4-yl]ethanamine is sourced from PubChem (CID 115048818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).