2,2-difluoro-N-[1-(phenylsulfanylmethyl)pyrazol-4-yl]acetamide

C12H11F2N3OS — CID 3676519

IUPAC2,2-difluoro-N-[1-(phenylsulfanylmethyl)pyrazol-4-yl]acetamide
SMILESO=C(Nc1cnn(CSc2ccccc2)c1)C(F)F
InChIInChI=1S/C12H11F2N3OS/c13-11(14)12(18)16-9-6-15-17(7-9)8-19-10-4-2-1-3-5-10/h1-7,11H,8H2,(H,16,18)
InChIKeyUAIVNDRYPRPZAB-UHFFFAOYSA-N
MW283.30 g/mol
LogP2.84
Rot. Bonds5

About 2,2-difluoro-N-[1-(phenylsulfanylmethyl)pyrazol-4-yl]acetamide

2,2-difluoro-N-[1-(phenylsulfanylmethyl)pyrazol-4-yl]acetamide (PubChem CID 3676519) has the molecular formula C12H11F2N3OS and a molecular weight of 283.30 g/mol. Its IUPAC name is 2,2-difluoro-N-[1-(phenylsulfanylmethyl)pyrazol-4-yl]acetamide.

Molecular Properties

Compound Name2,2-difluoro-N-[1-(phenylsulfanylmethyl)pyrazol-4-yl]acetamide
PubChem CID3676519
Molecular FormulaC12H11F2N3OS
Molecular Weight283.30 g/mol
Exact Mass283.06
IUPAC Name2,2-difluoro-N-[1-(phenylsulfanylmethyl)pyrazol-4-yl]acetamide
SMILESO=C(Nc1cnn(CSc2ccccc2)c1)C(F)F
InChIInChI=1S/C12H11F2N3OS/c13-11(14)12(18)16-9-6-15-17(7-9)8-19-10-4-2-1-3-5-10/h1-7,11H,8H2,(H,16,18)
InChIKeyUAIVNDRYPRPZAB-UHFFFAOYSA-N
XLogP2.84
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[1-(phenylsulfanylmethyl)pyrazol-4-yl]acetamide?
The IUPAC name of 2,2-difluoro-N-[1-(phenylsulfanylmethyl)pyrazol-4-yl]acetamide (CID 3676519) is 2,2-difluoro-N-[1-(phenylsulfanylmethyl)pyrazol-4-yl]acetamide.
What is the SMILES notation for 2,2-difluoro-N-[1-(phenylsulfanylmethyl)pyrazol-4-yl]acetamide?
The canonical SMILES for 2,2-difluoro-N-[1-(phenylsulfanylmethyl)pyrazol-4-yl]acetamide is O=C(Nc1cnn(CSc2ccccc2)c1)C(F)F.
What is the InChIKey of 2,2-difluoro-N-[1-(phenylsulfanylmethyl)pyrazol-4-yl]acetamide?
The InChIKey is UAIVNDRYPRPZAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2N3OS/c13-11(14)12(18)16-9-6-15-17(7-9)8-19-10-4-2-1-3-5-10/h1-7,11H,8H2,(H,16,18).
What are the key properties of 2,2-difluoro-N-[1-(phenylsulfanylmethyl)pyrazol-4-yl]acetamide?
2,2-difluoro-N-[1-(phenylsulfanylmethyl)pyrazol-4-yl]acetamide has a molecular weight of 283.30 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-[1-(phenylsulfanylmethyl)pyrazol-4-yl]acetamide is sourced from PubChem (CID 3676519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).