N-[(2-chlorophenyl)methyl]-2-(2-phenylpyrazolo[1,5-a]pyrazin-4-yl)sulfanylacetamide

C21H17ClN4OS — CID 27564772

IUPACN-[(2-chlorophenyl)methyl]-2-(2-phenylpyrazolo[1,5-a]pyrazin-4-yl)sulfanylacetamide
SMILESO=C(CSc1nccn2nc(-c3ccccc3)cc12)NCc1ccccc1Cl
InChIInChI=1S/C21H17ClN4OS/c22-17-9-5-4-8-16(17)13-24-20(27)14-28-21-19-12-18(15-6-2-1-3-7-15)25-26(19)11-10-23-21/h1-12H,13-14H2,(H,24,27)
InChIKeyJXMSVZNSNLAKNX-UHFFFAOYSA-N
MW408.91 g/mol
LogP4.46
Rot. Bonds6

About N-[(2-chlorophenyl)methyl]-2-(2-phenylpyrazolo[1,5-a]pyrazin-4-yl)sulfanylacetamide

N-[(2-chlorophenyl)methyl]-2-(2-phenylpyrazolo[1,5-a]pyrazin-4-yl)sulfanylacetamide (PubChem CID 27564772) has the molecular formula C21H17ClN4OS and a molecular weight of 408.91 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2-(2-phenylpyrazolo[1,5-a]pyrazin-4-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-2-(2-phenylpyrazolo[1,5-a]pyrazin-4-yl)sulfanylacetamide
PubChem CID27564772
Molecular FormulaC21H17ClN4OS
Molecular Weight408.91 g/mol
Exact Mass408.08
IUPAC NameN-[(2-chlorophenyl)methyl]-2-(2-phenylpyrazolo[1,5-a]pyrazin-4-yl)sulfanylacetamide
SMILESO=C(CSc1nccn2nc(-c3ccccc3)cc12)NCc1ccccc1Cl
InChIInChI=1S/C21H17ClN4OS/c22-17-9-5-4-8-16(17)13-24-20(27)14-28-21-19-12-18(15-6-2-1-3-7-15)25-26(19)11-10-23-21/h1-12H,13-14H2,(H,24,27)
InChIKeyJXMSVZNSNLAKNX-UHFFFAOYSA-N
XLogP4.46
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.91
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-2-(2-phenylpyrazolo[1,5-a]pyrazin-4-yl)sulfanylacetamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-2-(2-phenylpyrazolo[1,5-a]pyrazin-4-yl)sulfanylacetamide (CID 27564772) is N-[(2-chlorophenyl)methyl]-2-(2-phenylpyrazolo[1,5-a]pyrazin-4-yl)sulfanylacetamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-2-(2-phenylpyrazolo[1,5-a]pyrazin-4-yl)sulfanylacetamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-2-(2-phenylpyrazolo[1,5-a]pyrazin-4-yl)sulfanylacetamide is O=C(CSc1nccn2nc(-c3ccccc3)cc12)NCc1ccccc1Cl.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-2-(2-phenylpyrazolo[1,5-a]pyrazin-4-yl)sulfanylacetamide?
The InChIKey is JXMSVZNSNLAKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4OS/c22-17-9-5-4-8-16(17)13-24-20(27)14-28-21-19-12-18(15-6-2-1-3-7-15)25-26(19)11-10-23-21/h1-12H,13-14H2,(H,24,27).
What are the key properties of N-[(2-chlorophenyl)methyl]-2-(2-phenylpyrazolo[1,5-a]pyrazin-4-yl)sulfanylacetamide?
N-[(2-chlorophenyl)methyl]-2-(2-phenylpyrazolo[1,5-a]pyrazin-4-yl)sulfanylacetamide has a molecular weight of 408.91 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-2-(2-phenylpyrazolo[1,5-a]pyrazin-4-yl)sulfanylacetamide is sourced from PubChem (CID 27564772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).