[6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrimidin-4-yl]oxyphosphane

C13H8F6N5OPS — CID 89410561

IUPAC[6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrimidin-4-yl]oxyphosphane
SMILESCn1cc(-c2cc(OP)nc(-c3nc(C(F)(F)F)cs3)n2)c(C(F)(F)F)n1
InChIInChI=1S/C13H8F6N5OPS/c1-24-3-5(9(23-24)13(17,18)19)6-2-8(25-26)22-10(20-6)11-21-7(4-27-11)12(14,15)16/h2-4H,26H2,1H3
InChIKeyYZJSDMAMHKOHQL-UHFFFAOYSA-N
MW427.27 g/mol
LogP4.21
Rot. Bonds3

About [6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrimidin-4-yl]oxyphosphane

[6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrimidin-4-yl]oxyphosphane (PubChem CID 89410561) has the molecular formula C13H8F6N5OPS and a molecular weight of 427.27 g/mol. Its IUPAC name is [6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrimidin-4-yl]oxyphosphane.

Molecular Properties

Compound Name[6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrimidin-4-yl]oxyphosphane
PubChem CID89410561
Molecular FormulaC13H8F6N5OPS
Molecular Weight427.27 g/mol
Exact Mass427.01
IUPAC Name[6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrimidin-4-yl]oxyphosphane
SMILESCn1cc(-c2cc(OP)nc(-c3nc(C(F)(F)F)cs3)n2)c(C(F)(F)F)n1
InChIInChI=1S/C13H8F6N5OPS/c1-24-3-5(9(23-24)13(17,18)19)6-2-8(25-26)22-10(20-6)11-21-7(4-27-11)12(14,15)16/h2-4H,26H2,1H3
InChIKeyYZJSDMAMHKOHQL-UHFFFAOYSA-N
XLogP4.21
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.27
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrimidin-4-yl]oxyphosphane?
The IUPAC name of [6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrimidin-4-yl]oxyphosphane (CID 89410561) is [6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrimidin-4-yl]oxyphosphane.
What is the SMILES notation for [6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrimidin-4-yl]oxyphosphane?
The canonical SMILES for [6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrimidin-4-yl]oxyphosphane is Cn1cc(-c2cc(OP)nc(-c3nc(C(F)(F)F)cs3)n2)c(C(F)(F)F)n1.
What is the InChIKey of [6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrimidin-4-yl]oxyphosphane?
The InChIKey is YZJSDMAMHKOHQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F6N5OPS/c1-24-3-5(9(23-24)13(17,18)19)6-2-8(25-26)22-10(20-6)11-21-7(4-27-11)12(14,15)16/h2-4H,26H2,1H3.
What are the key properties of [6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrimidin-4-yl]oxyphosphane?
[6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrimidin-4-yl]oxyphosphane has a molecular weight of 427.27 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrimidin-4-yl]oxyphosphane is sourced from PubChem (CID 89410561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).