3-ethylsulfinyl-1-pyrimidin-2-yl-4-[5-(trifluoromethyl)thiophen-2-yl]pyrazol-5-amine

C14H12F3N5OS2 — CID 171789223

IUPAC3-ethylsulfinyl-1-pyrimidin-2-yl-4-[5-(trifluoromethyl)thiophen-2-yl]pyrazol-5-amine
SMILESCCS(=O)c1nn(-c2ncccn2)c(N)c1-c1ccc(C(F)(F)F)s1
InChIInChI=1S/C14H12F3N5OS2/c1-2-25(23)12-10(8-4-5-9(24-8)14(15,16)17)11(18)22(21-12)13-19-6-3-7-20-13/h3-7H,2,18H2,1H3
InChIKeyOVTOPMIAIGKNBS-UHFFFAOYSA-N
MW387.41 g/mol
LogP3.12
Rot. Bonds4

About 3-ethylsulfinyl-1-pyrimidin-2-yl-4-[5-(trifluoromethyl)thiophen-2-yl]pyrazol-5-amine

3-ethylsulfinyl-1-pyrimidin-2-yl-4-[5-(trifluoromethyl)thiophen-2-yl]pyrazol-5-amine (PubChem CID 171789223) has the molecular formula C14H12F3N5OS2 and a molecular weight of 387.41 g/mol. Its IUPAC name is 3-ethylsulfinyl-1-pyrimidin-2-yl-4-[5-(trifluoromethyl)thiophen-2-yl]pyrazol-5-amine.

Molecular Properties

Compound Name3-ethylsulfinyl-1-pyrimidin-2-yl-4-[5-(trifluoromethyl)thiophen-2-yl]pyrazol-5-amine
PubChem CID171789223
Molecular FormulaC14H12F3N5OS2
Molecular Weight387.41 g/mol
Exact Mass387.04
IUPAC Name3-ethylsulfinyl-1-pyrimidin-2-yl-4-[5-(trifluoromethyl)thiophen-2-yl]pyrazol-5-amine
SMILESCCS(=O)c1nn(-c2ncccn2)c(N)c1-c1ccc(C(F)(F)F)s1
InChIInChI=1S/C14H12F3N5OS2/c1-2-25(23)12-10(8-4-5-9(24-8)14(15,16)17)11(18)22(21-12)13-19-6-3-7-20-13/h3-7H,2,18H2,1H3
InChIKeyOVTOPMIAIGKNBS-UHFFFAOYSA-N
XLogP3.12
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfinyl-1-pyrimidin-2-yl-4-[5-(trifluoromethyl)thiophen-2-yl]pyrazol-5-amine?
The IUPAC name of 3-ethylsulfinyl-1-pyrimidin-2-yl-4-[5-(trifluoromethyl)thiophen-2-yl]pyrazol-5-amine (CID 171789223) is 3-ethylsulfinyl-1-pyrimidin-2-yl-4-[5-(trifluoromethyl)thiophen-2-yl]pyrazol-5-amine.
What is the SMILES notation for 3-ethylsulfinyl-1-pyrimidin-2-yl-4-[5-(trifluoromethyl)thiophen-2-yl]pyrazol-5-amine?
The canonical SMILES for 3-ethylsulfinyl-1-pyrimidin-2-yl-4-[5-(trifluoromethyl)thiophen-2-yl]pyrazol-5-amine is CCS(=O)c1nn(-c2ncccn2)c(N)c1-c1ccc(C(F)(F)F)s1.
What is the InChIKey of 3-ethylsulfinyl-1-pyrimidin-2-yl-4-[5-(trifluoromethyl)thiophen-2-yl]pyrazol-5-amine?
The InChIKey is OVTOPMIAIGKNBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N5OS2/c1-2-25(23)12-10(8-4-5-9(24-8)14(15,16)17)11(18)22(21-12)13-19-6-3-7-20-13/h3-7H,2,18H2,1H3.
What are the key properties of 3-ethylsulfinyl-1-pyrimidin-2-yl-4-[5-(trifluoromethyl)thiophen-2-yl]pyrazol-5-amine?
3-ethylsulfinyl-1-pyrimidin-2-yl-4-[5-(trifluoromethyl)thiophen-2-yl]pyrazol-5-amine has a molecular weight of 387.41 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfinyl-1-pyrimidin-2-yl-4-[5-(trifluoromethyl)thiophen-2-yl]pyrazol-5-amine is sourced from PubChem (CID 171789223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).