N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(2-phenylpyrazolo[1,5-a]pyrazin-4-yl)sulfanylacetamide

C21H14ClF3N4OS — CID 27564776

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-2-(2-phenylpyrazolo[1,5-a]pyrazin-4-yl)sulfanylacetamide
SMILESO=C(CSc1nccn2nc(-c3ccccc3)cc12)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C21H14ClF3N4OS/c22-16-7-6-14(10-15(16)21(23,24)25)27-19(30)12-31-20-18-11-17(13-4-2-1-3-5-13)28-29(18)9-8-26-20/h1-11H,12H2,(H,27,30)
InChIKeyMIEHPLCYBFGJBA-UHFFFAOYSA-N
MW462.88 g/mol
LogP5.80
Rot. Bonds5

About N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(2-phenylpyrazolo[1,5-a]pyrazin-4-yl)sulfanylacetamide

N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(2-phenylpyrazolo[1,5-a]pyrazin-4-yl)sulfanylacetamide (PubChem CID 27564776) has the molecular formula C21H14ClF3N4OS and a molecular weight of 462.88 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(2-phenylpyrazolo[1,5-a]pyrazin-4-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-2-(2-phenylpyrazolo[1,5-a]pyrazin-4-yl)sulfanylacetamide
PubChem CID27564776
Molecular FormulaC21H14ClF3N4OS
Molecular Weight462.88 g/mol
Exact Mass462.05
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-2-(2-phenylpyrazolo[1,5-a]pyrazin-4-yl)sulfanylacetamide
SMILESO=C(CSc1nccn2nc(-c3ccccc3)cc12)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C21H14ClF3N4OS/c22-16-7-6-14(10-15(16)21(23,24)25)27-19(30)12-31-20-18-11-17(13-4-2-1-3-5-13)28-29(18)9-8-26-20/h1-11H,12H2,(H,27,30)
InChIKeyMIEHPLCYBFGJBA-UHFFFAOYSA-N
XLogP5.80
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.88
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-methoxyphenyl)-2-(2-phenylpyrazolo[1,5-a]pyrazin-4-yl)sulfanylacetamide
CID 27444905
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 4020235
2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
CID 53334301
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-(4-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide
CID 27443667
2-(2-thiophen-2-ylpyrazolo[1,5-a]pyrazin-4-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 53334231
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 683122
methyl 4-[[2-[2-(4-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]benzoate
CID 27371671
N-(4-ethoxyphenyl)-2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide
CID 53334287
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide
CID 45498307
N-(3-methoxyphenyl)-2-[2-(4-methylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide
CID 27509399
2-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide
CID 125117471
2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-(4-fluorophenyl)acetamide
CID 53334320

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(2-phenylpyrazolo[1,5-a]pyrazin-4-yl)sulfanylacetamide?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(2-phenylpyrazolo[1,5-a]pyrazin-4-yl)sulfanylacetamide (CID 27564776) is N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(2-phenylpyrazolo[1,5-a]pyrazin-4-yl)sulfanylacetamide.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(2-phenylpyrazolo[1,5-a]pyrazin-4-yl)sulfanylacetamide?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(2-phenylpyrazolo[1,5-a]pyrazin-4-yl)sulfanylacetamide is O=C(CSc1nccn2nc(-c3ccccc3)cc12)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(2-phenylpyrazolo[1,5-a]pyrazin-4-yl)sulfanylacetamide?
The InChIKey is MIEHPLCYBFGJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF3N4OS/c22-16-7-6-14(10-15(16)21(23,24)25)27-19(30)12-31-20-18-11-17(13-4-2-1-3-5-13)28-29(18)9-8-26-20/h1-11H,12H2,(H,27,30).
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(2-phenylpyrazolo[1,5-a]pyrazin-4-yl)sulfanylacetamide?
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(2-phenylpyrazolo[1,5-a]pyrazin-4-yl)sulfanylacetamide has a molecular weight of 462.88 g/mol, XLogP of 5.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(2-phenylpyrazolo[1,5-a]pyrazin-4-yl)sulfanylacetamide is sourced from PubChem (CID 27564776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).