N-(thiolan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazol-3-amine

C9H12F3N3S — CID 115929499

IUPACN-(thiolan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazol-3-amine
SMILESFC(F)(F)Cn1ccc(NC2CCSC2)n1
InChIInChI=1S/C9H12F3N3S/c10-9(11,12)6-15-3-1-8(14-15)13-7-2-4-16-5-7/h1,3,7H,2,4-6H2,(H,13,14)
InChIKeyFPBRIBYLDMCUBL-UHFFFAOYSA-N
MW251.28 g/mol
LogP2.36
Rot. Bonds3

About N-(thiolan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazol-3-amine

N-(thiolan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazol-3-amine (PubChem CID 115929499) has the molecular formula C9H12F3N3S and a molecular weight of 251.28 g/mol. Its IUPAC name is N-(thiolan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazol-3-amine.

Molecular Properties

Compound NameN-(thiolan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazol-3-amine
PubChem CID115929499
Molecular FormulaC9H12F3N3S
Molecular Weight251.28 g/mol
Exact Mass251.07
IUPAC NameN-(thiolan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazol-3-amine
SMILESFC(F)(F)Cn1ccc(NC2CCSC2)n1
InChIInChI=1S/C9H12F3N3S/c10-9(11,12)6-15-3-1-8(14-15)13-7-2-4-16-5-7/h1,3,7H,2,4-6H2,(H,13,14)
InChIKeyFPBRIBYLDMCUBL-UHFFFAOYSA-N
XLogP2.36
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(thiolan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazol-3-amine?
The IUPAC name of N-(thiolan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazol-3-amine (CID 115929499) is N-(thiolan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazol-3-amine.
What is the SMILES notation for N-(thiolan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazol-3-amine?
The canonical SMILES for N-(thiolan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazol-3-amine is FC(F)(F)Cn1ccc(NC2CCSC2)n1.
What is the InChIKey of N-(thiolan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazol-3-amine?
The InChIKey is FPBRIBYLDMCUBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3S/c10-9(11,12)6-15-3-1-8(14-15)13-7-2-4-16-5-7/h1,3,7H,2,4-6H2,(H,13,14).
What are the key properties of N-(thiolan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazol-3-amine?
N-(thiolan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazol-3-amine has a molecular weight of 251.28 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(thiolan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazol-3-amine is sourced from PubChem (CID 115929499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).