2-tert-butylsulfanyl-N-[1-(2,2-difluoroethyl)pyrazol-3-yl]acetamide

C11H17F2N3OS — CID 71979213

IUPAC2-tert-butylsulfanyl-N-[1-(2,2-difluoroethyl)pyrazol-3-yl]acetamide
SMILESCC(C)(C)SCC(=O)Nc1ccn(CC(F)F)n1
InChIInChI=1S/C11H17F2N3OS/c1-11(2,3)18-7-10(17)14-9-4-5-16(15-9)6-8(12)13/h4-5,8H,6-7H2,1-3H3,(H,14,15,17)
InChIKeyXCVKMACGVFVNJM-UHFFFAOYSA-N
MW277.34 g/mol
LogP2.62
Rot. Bonds5

About 2-tert-butylsulfanyl-N-[1-(2,2-difluoroethyl)pyrazol-3-yl]acetamide

2-tert-butylsulfanyl-N-[1-(2,2-difluoroethyl)pyrazol-3-yl]acetamide (PubChem CID 71979213) has the molecular formula C11H17F2N3OS and a molecular weight of 277.34 g/mol. Its IUPAC name is 2-tert-butylsulfanyl-N-[1-(2,2-difluoroethyl)pyrazol-3-yl]acetamide.

Molecular Properties

Compound Name2-tert-butylsulfanyl-N-[1-(2,2-difluoroethyl)pyrazol-3-yl]acetamide
PubChem CID71979213
Molecular FormulaC11H17F2N3OS
Molecular Weight277.34 g/mol
Exact Mass277.11
IUPAC Name2-tert-butylsulfanyl-N-[1-(2,2-difluoroethyl)pyrazol-3-yl]acetamide
SMILESCC(C)(C)SCC(=O)Nc1ccn(CC(F)F)n1
InChIInChI=1S/C11H17F2N3OS/c1-11(2,3)18-7-10(17)14-9-4-5-16(15-9)6-8(12)13/h4-5,8H,6-7H2,1-3H3,(H,14,15,17)
InChIKeyXCVKMACGVFVNJM-UHFFFAOYSA-N
XLogP2.62
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfanyl-N-[1-(2,2-difluoroethyl)pyrazol-3-yl]acetamide?
The IUPAC name of 2-tert-butylsulfanyl-N-[1-(2,2-difluoroethyl)pyrazol-3-yl]acetamide (CID 71979213) is 2-tert-butylsulfanyl-N-[1-(2,2-difluoroethyl)pyrazol-3-yl]acetamide.
What is the SMILES notation for 2-tert-butylsulfanyl-N-[1-(2,2-difluoroethyl)pyrazol-3-yl]acetamide?
The canonical SMILES for 2-tert-butylsulfanyl-N-[1-(2,2-difluoroethyl)pyrazol-3-yl]acetamide is CC(C)(C)SCC(=O)Nc1ccn(CC(F)F)n1.
What is the InChIKey of 2-tert-butylsulfanyl-N-[1-(2,2-difluoroethyl)pyrazol-3-yl]acetamide?
The InChIKey is XCVKMACGVFVNJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F2N3OS/c1-11(2,3)18-7-10(17)14-9-4-5-16(15-9)6-8(12)13/h4-5,8H,6-7H2,1-3H3,(H,14,15,17).
What are the key properties of 2-tert-butylsulfanyl-N-[1-(2,2-difluoroethyl)pyrazol-3-yl]acetamide?
2-tert-butylsulfanyl-N-[1-(2,2-difluoroethyl)pyrazol-3-yl]acetamide has a molecular weight of 277.34 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfanyl-N-[1-(2,2-difluoroethyl)pyrazol-3-yl]acetamide is sourced from PubChem (CID 71979213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).