aziridin-1-yl-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methanone

C12H10F3N3OS — CID 58955761

IUPACaziridin-1-yl-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methanone
SMILESCn1nc(-c2ccc(C(=O)N3CC3)s2)cc1C(F)(F)F
InChIInChI=1S/C12H10F3N3OS/c1-17-10(12(13,14)15)6-7(16-17)8-2-3-9(20-8)11(19)18-4-5-18/h2-3,6H,4-5H2,1H3
InChIKeyLTECVIGLQUGGEH-UHFFFAOYSA-N
MW301.29 g/mol
LogP2.62
Rot. Bonds2

About aziridin-1-yl-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methanone

aziridin-1-yl-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methanone (PubChem CID 58955761) has the molecular formula C12H10F3N3OS and a molecular weight of 301.29 g/mol. Its IUPAC name is aziridin-1-yl-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methanone.

Molecular Properties

Compound Nameaziridin-1-yl-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methanone
PubChem CID58955761
Molecular FormulaC12H10F3N3OS
Molecular Weight301.29 g/mol
Exact Mass301.05
IUPAC Nameaziridin-1-yl-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methanone
SMILESCn1nc(-c2ccc(C(=O)N3CC3)s2)cc1C(F)(F)F
InChIInChI=1S/C12H10F3N3OS/c1-17-10(12(13,14)15)6-7(16-17)8-2-3-9(20-8)11(19)18-4-5-18/h2-3,6H,4-5H2,1H3
InChIKeyLTECVIGLQUGGEH-UHFFFAOYSA-N
XLogP2.62
TPSA37.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.29
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of aziridin-1-yl-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methanone?
The IUPAC name of aziridin-1-yl-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methanone (CID 58955761) is aziridin-1-yl-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methanone.
What is the SMILES notation for aziridin-1-yl-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methanone?
The canonical SMILES for aziridin-1-yl-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methanone is Cn1nc(-c2ccc(C(=O)N3CC3)s2)cc1C(F)(F)F.
What is the InChIKey of aziridin-1-yl-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methanone?
The InChIKey is LTECVIGLQUGGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3OS/c1-17-10(12(13,14)15)6-7(16-17)8-2-3-9(20-8)11(19)18-4-5-18/h2-3,6H,4-5H2,1H3.
What are the key properties of aziridin-1-yl-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methanone?
aziridin-1-yl-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methanone has a molecular weight of 301.29 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for aziridin-1-yl-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methanone is sourced from PubChem (CID 58955761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).