3-(1,1-dioxothian-2-yl)-1-phenylpyrazol-5-amine

C14H17N3O2S — CID 104519670

IUPAC3-(1,1-dioxothian-2-yl)-1-phenylpyrazol-5-amine
SMILESNc1cc(C2CCCCS2(=O)=O)nn1-c1ccccc1
InChIInChI=1S/C14H17N3O2S/c15-14-10-12(13-8-4-5-9-20(13,18)19)16-17(14)11-6-2-1-3-7-11/h1-3,6-7,10,13H,4-5,8-9,15H2
InChIKeyFIDNOADTSXBCPV-UHFFFAOYSA-N
MW291.38 g/mol
LogP2.09
Rot. Bonds2

About 3-(1,1-dioxothian-2-yl)-1-phenylpyrazol-5-amine

3-(1,1-dioxothian-2-yl)-1-phenylpyrazol-5-amine (PubChem CID 104519670) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is 3-(1,1-dioxothian-2-yl)-1-phenylpyrazol-5-amine.

Molecular Properties

Compound Name3-(1,1-dioxothian-2-yl)-1-phenylpyrazol-5-amine
PubChem CID104519670
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name3-(1,1-dioxothian-2-yl)-1-phenylpyrazol-5-amine
SMILESNc1cc(C2CCCCS2(=O)=O)nn1-c1ccccc1
InChIInChI=1S/C14H17N3O2S/c15-14-10-12(13-8-4-5-9-20(13,18)19)16-17(14)11-6-2-1-3-7-11/h1-3,6-7,10,13H,4-5,8-9,15H2
InChIKeyFIDNOADTSXBCPV-UHFFFAOYSA-N
XLogP2.09
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxothian-2-yl)-1-phenylpyrazol-5-amine?
The IUPAC name of 3-(1,1-dioxothian-2-yl)-1-phenylpyrazol-5-amine (CID 104519670) is 3-(1,1-dioxothian-2-yl)-1-phenylpyrazol-5-amine.
What is the SMILES notation for 3-(1,1-dioxothian-2-yl)-1-phenylpyrazol-5-amine?
The canonical SMILES for 3-(1,1-dioxothian-2-yl)-1-phenylpyrazol-5-amine is Nc1cc(C2CCCCS2(=O)=O)nn1-c1ccccc1.
What is the InChIKey of 3-(1,1-dioxothian-2-yl)-1-phenylpyrazol-5-amine?
The InChIKey is FIDNOADTSXBCPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c15-14-10-12(13-8-4-5-9-20(13,18)19)16-17(14)11-6-2-1-3-7-11/h1-3,6-7,10,13H,4-5,8-9,15H2.
What are the key properties of 3-(1,1-dioxothian-2-yl)-1-phenylpyrazol-5-amine?
3-(1,1-dioxothian-2-yl)-1-phenylpyrazol-5-amine has a molecular weight of 291.38 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxothian-2-yl)-1-phenylpyrazol-5-amine is sourced from PubChem (CID 104519670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).