2-[2-tert-butyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]sulfanylethyl N-(3-chlorophenyl)carbamate

C20H20ClF3N4O2S — CID 2822213

IUPAC2-[2-tert-butyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]sulfanylethyl N-(3-chlorophenyl)carbamate
SMILESCC(C)(C)c1cc2nc(C(F)(F)F)cc(SCCOC(=O)Nc3cccc(Cl)c3)n2n1
InChIInChI=1S/C20H20ClF3N4O2S/c1-19(2,3)14-10-16-26-15(20(22,23)24)11-17(28(16)27-14)31-8-7-30-18(29)25-13-6-4-5-12(21)9-13/h4-6,9-11H,7-8H2,1-3H3,(H,25,29)
InChIKeyKCMGLZPIBJKEBV-UHFFFAOYSA-N
MW472.92 g/mol
LogP6.04
Rot. Bonds5

About 2-[2-tert-butyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]sulfanylethyl N-(3-chlorophenyl)carbamate

2-[2-tert-butyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]sulfanylethyl N-(3-chlorophenyl)carbamate (PubChem CID 2822213) has the molecular formula C20H20ClF3N4O2S and a molecular weight of 472.92 g/mol. Its IUPAC name is 2-[2-tert-butyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]sulfanylethyl N-(3-chlorophenyl)carbamate.

Molecular Properties

Compound Name2-[2-tert-butyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]sulfanylethyl N-(3-chlorophenyl)carbamate
PubChem CID2822213
Molecular FormulaC20H20ClF3N4O2S
Molecular Weight472.92 g/mol
Exact Mass472.09
IUPAC Name2-[2-tert-butyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]sulfanylethyl N-(3-chlorophenyl)carbamate
SMILESCC(C)(C)c1cc2nc(C(F)(F)F)cc(SCCOC(=O)Nc3cccc(Cl)c3)n2n1
InChIInChI=1S/C20H20ClF3N4O2S/c1-19(2,3)14-10-16-26-15(20(22,23)24)11-17(28(16)27-14)31-8-7-30-18(29)25-13-6-4-5-12(21)9-13/h4-6,9-11H,7-8H2,1-3H3,(H,25,29)
InChIKeyKCMGLZPIBJKEBV-UHFFFAOYSA-N
XLogP6.04
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.92
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-tert-butyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]sulfanylethyl N-(3-chlorophenyl)carbamate?
The IUPAC name of 2-[2-tert-butyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]sulfanylethyl N-(3-chlorophenyl)carbamate (CID 2822213) is 2-[2-tert-butyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]sulfanylethyl N-(3-chlorophenyl)carbamate.
What is the SMILES notation for 2-[2-tert-butyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]sulfanylethyl N-(3-chlorophenyl)carbamate?
The canonical SMILES for 2-[2-tert-butyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]sulfanylethyl N-(3-chlorophenyl)carbamate is CC(C)(C)c1cc2nc(C(F)(F)F)cc(SCCOC(=O)Nc3cccc(Cl)c3)n2n1.
What is the InChIKey of 2-[2-tert-butyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]sulfanylethyl N-(3-chlorophenyl)carbamate?
The InChIKey is KCMGLZPIBJKEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF3N4O2S/c1-19(2,3)14-10-16-26-15(20(22,23)24)11-17(28(16)27-14)31-8-7-30-18(29)25-13-6-4-5-12(21)9-13/h4-6,9-11H,7-8H2,1-3H3,(H,25,29).
What are the key properties of 2-[2-tert-butyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]sulfanylethyl N-(3-chlorophenyl)carbamate?
2-[2-tert-butyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]sulfanylethyl N-(3-chlorophenyl)carbamate has a molecular weight of 472.92 g/mol, XLogP of 6.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-tert-butyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]sulfanylethyl N-(3-chlorophenyl)carbamate is sourced from PubChem (CID 2822213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).