1-ethyl-N-(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)pyrazol-4-amine

C14H16FN3O2S — CID 43543257

IUPAC1-ethyl-N-(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)pyrazol-4-amine
SMILESCCn1cc(NC2CCS(=O)(=O)c3ccc(F)cc32)cn1
InChIInChI=1S/C14H16FN3O2S/c1-2-18-9-11(8-16-18)17-13-5-6-21(19,20)14-4-3-10(15)7-12(13)14/h3-4,7-9,13,17H,2,5-6H2,1H3
InChIKeyQYNKGOVJGNDBRS-UHFFFAOYSA-N
MW309.37 g/mol
LogP2.37
Rot. Bonds3

About 1-ethyl-N-(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)pyrazol-4-amine

1-ethyl-N-(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)pyrazol-4-amine (PubChem CID 43543257) has the molecular formula C14H16FN3O2S and a molecular weight of 309.37 g/mol. Its IUPAC name is 1-ethyl-N-(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)pyrazol-4-amine.

Molecular Properties

Compound Name1-ethyl-N-(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)pyrazol-4-amine
PubChem CID43543257
Molecular FormulaC14H16FN3O2S
Molecular Weight309.37 g/mol
Exact Mass309.09
IUPAC Name1-ethyl-N-(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)pyrazol-4-amine
SMILESCCn1cc(NC2CCS(=O)(=O)c3ccc(F)cc32)cn1
InChIInChI=1S/C14H16FN3O2S/c1-2-18-9-11(8-16-18)17-13-5-6-21(19,20)14-4-3-10(15)7-12(13)14/h3-4,7-9,13,17H,2,5-6H2,1H3
InChIKeyQYNKGOVJGNDBRS-UHFFFAOYSA-N
XLogP2.37
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)pyrazol-4-amine?
The IUPAC name of 1-ethyl-N-(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)pyrazol-4-amine (CID 43543257) is 1-ethyl-N-(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)pyrazol-4-amine.
What is the SMILES notation for 1-ethyl-N-(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)pyrazol-4-amine?
The canonical SMILES for 1-ethyl-N-(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)pyrazol-4-amine is CCn1cc(NC2CCS(=O)(=O)c3ccc(F)cc32)cn1.
What is the InChIKey of 1-ethyl-N-(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)pyrazol-4-amine?
The InChIKey is QYNKGOVJGNDBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O2S/c1-2-18-9-11(8-16-18)17-13-5-6-21(19,20)14-4-3-10(15)7-12(13)14/h3-4,7-9,13,17H,2,5-6H2,1H3.
What are the key properties of 1-ethyl-N-(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)pyrazol-4-amine?
1-ethyl-N-(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)pyrazol-4-amine has a molecular weight of 309.37 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)pyrazol-4-amine is sourced from PubChem (CID 43543257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).