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

C22H16ClF3N4OS — CID 27509345

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-(4-methylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide
SMILESCc1ccc(-c2cc3c(SCC(=O)Nc4cc(C(F)(F)F)ccc4Cl)nccn3n2)cc1
InChIInChI=1S/C22H16ClF3N4OS/c1-13-2-4-14(5-3-13)17-11-19-21(27-8-9-30(19)29-17)32-12-20(31)28-18-10-15(22(24,25)26)6-7-16(18)23/h2-11H,12H2,1H3,(H,28,31)
InChIKeyHKNNPGWJKJDXCN-UHFFFAOYSA-N
MW476.91 g/mol
LogP6.11
Rot. Bonds5

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

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-(4-methylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide (PubChem CID 27509345) has the molecular formula C22H16ClF3N4OS and a molecular weight of 476.91 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-(4-methylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-(4-methylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide
PubChem CID27509345
Molecular FormulaC22H16ClF3N4OS
Molecular Weight476.91 g/mol
Exact Mass476.07
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-(4-methylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide
SMILESCc1ccc(-c2cc3c(SCC(=O)Nc4cc(C(F)(F)F)ccc4Cl)nccn3n2)cc1
InChIInChI=1S/C22H16ClF3N4OS/c1-13-2-4-14(5-3-13)17-11-19-21(27-8-9-30(19)29-17)32-12-20(31)28-18-10-15(22(24,25)26)6-7-16(18)23/h2-11H,12H2,1H3,(H,28,31)
InChIKeyHKNNPGWJKJDXCN-UHFFFAOYSA-N
XLogP6.11
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.91
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-(4-methylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-(4-methylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide (CID 27509345) is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-(4-methylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-(4-methylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-(4-methylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide is Cc1ccc(-c2cc3c(SCC(=O)Nc4cc(C(F)(F)F)ccc4Cl)nccn3n2)cc1.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-(4-methylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide?
The InChIKey is HKNNPGWJKJDXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF3N4OS/c1-13-2-4-14(5-3-13)17-11-19-21(27-8-9-30(19)29-17)32-12-20(31)28-18-10-15(22(24,25)26)6-7-16(18)23/h2-11H,12H2,1H3,(H,28,31).
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-(4-methylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide?
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-(4-methylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide has a molecular weight of 476.91 g/mol, XLogP of 6.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-(4-methylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide is sourced from PubChem (CID 27509345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).