2-[6-[3-chloro-4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide

C16H13ClF3N5O2 — CID 155387040

IUPAC2-[6-[3-chloro-4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)Cn1ncc2ncc(-c3ccc(OC(F)(F)F)c(Cl)c3)nc21
InChIInChI=1S/C16H13ClF3N5O2/c1-24(2)14(26)8-25-15-12(7-22-25)21-6-11(23-15)9-3-4-13(10(17)5-9)27-16(18,19)20/h3-7H,8H2,1-2H3
InChIKeyFVNOAZVTIHSMHE-UHFFFAOYSA-N
MW399.76 g/mol
LogP3.13
Rot. Bonds4

About 2-[6-[3-chloro-4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide

2-[6-[3-chloro-4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide (PubChem CID 155387040) has the molecular formula C16H13ClF3N5O2 and a molecular weight of 399.76 g/mol. Its IUPAC name is 2-[6-[3-chloro-4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[6-[3-chloro-4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide
PubChem CID155387040
Molecular FormulaC16H13ClF3N5O2
Molecular Weight399.76 g/mol
Exact Mass399.07
IUPAC Name2-[6-[3-chloro-4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)Cn1ncc2ncc(-c3ccc(OC(F)(F)F)c(Cl)c3)nc21
InChIInChI=1S/C16H13ClF3N5O2/c1-24(2)14(26)8-25-15-12(7-22-25)21-6-11(23-15)9-3-4-13(10(17)5-9)27-16(18,19)20/h3-7H,8H2,1-2H3
InChIKeyFVNOAZVTIHSMHE-UHFFFAOYSA-N
XLogP3.13
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.76
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[3-chloro-4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[6-[3-chloro-4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide (CID 155387040) is 2-[6-[3-chloro-4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[6-[3-chloro-4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[6-[3-chloro-4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide is CN(C)C(=O)Cn1ncc2ncc(-c3ccc(OC(F)(F)F)c(Cl)c3)nc21.
What is the InChIKey of 2-[6-[3-chloro-4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide?
The InChIKey is FVNOAZVTIHSMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF3N5O2/c1-24(2)14(26)8-25-15-12(7-22-25)21-6-11(23-15)9-3-4-13(10(17)5-9)27-16(18,19)20/h3-7H,8H2,1-2H3.
What are the key properties of 2-[6-[3-chloro-4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide?
2-[6-[3-chloro-4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide has a molecular weight of 399.76 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[3-chloro-4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 155387040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).