1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)pyrazolo[3,4-b]pyrazine-3-carboxylic acid

C14H7Cl2F3N4O2 — CID 68913950

IUPAC1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)pyrazolo[3,4-b]pyrazine-3-carboxylic acid
SMILESO=C(O)c1nn(Cc2ccc(Cl)cc2Cl)c2nc(C(F)(F)F)cnc12
InChIInChI=1S/C14H7Cl2F3N4O2/c15-7-2-1-6(8(16)3-7)5-23-12-10(11(22-23)13(24)25)20-4-9(21-12)14(17,18)19/h1-4H,5H2,(H,24,25)
InChIKeyIFFWWDDHXRJGBB-UHFFFAOYSA-N
MW391.14 g/mol
LogP3.90
Rot. Bonds3

About 1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)pyrazolo[3,4-b]pyrazine-3-carboxylic acid

1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)pyrazolo[3,4-b]pyrazine-3-carboxylic acid (PubChem CID 68913950) has the molecular formula C14H7Cl2F3N4O2 and a molecular weight of 391.14 g/mol. Its IUPAC name is 1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)pyrazolo[3,4-b]pyrazine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)pyrazolo[3,4-b]pyrazine-3-carboxylic acid
PubChem CID68913950
Molecular FormulaC14H7Cl2F3N4O2
Molecular Weight391.14 g/mol
Exact Mass389.99
IUPAC Name1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)pyrazolo[3,4-b]pyrazine-3-carboxylic acid
SMILESO=C(O)c1nn(Cc2ccc(Cl)cc2Cl)c2nc(C(F)(F)F)cnc12
InChIInChI=1S/C14H7Cl2F3N4O2/c15-7-2-1-6(8(16)3-7)5-23-12-10(11(22-23)13(24)25)20-4-9(21-12)14(17,18)19/h1-4H,5H2,(H,24,25)
InChIKeyIFFWWDDHXRJGBB-UHFFFAOYSA-N
XLogP3.90
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.14
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)pyrazolo[3,4-b]pyrazine-3-carboxylic acid?
The IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)pyrazolo[3,4-b]pyrazine-3-carboxylic acid (CID 68913950) is 1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)pyrazolo[3,4-b]pyrazine-3-carboxylic acid.
What is the SMILES notation for 1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)pyrazolo[3,4-b]pyrazine-3-carboxylic acid?
The canonical SMILES for 1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)pyrazolo[3,4-b]pyrazine-3-carboxylic acid is O=C(O)c1nn(Cc2ccc(Cl)cc2Cl)c2nc(C(F)(F)F)cnc12.
What is the InChIKey of 1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)pyrazolo[3,4-b]pyrazine-3-carboxylic acid?
The InChIKey is IFFWWDDHXRJGBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7Cl2F3N4O2/c15-7-2-1-6(8(16)3-7)5-23-12-10(11(22-23)13(24)25)20-4-9(21-12)14(17,18)19/h1-4H,5H2,(H,24,25).
What are the key properties of 1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)pyrazolo[3,4-b]pyrazine-3-carboxylic acid?
1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)pyrazolo[3,4-b]pyrazine-3-carboxylic acid has a molecular weight of 391.14 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)pyrazolo[3,4-b]pyrazine-3-carboxylic acid is sourced from PubChem (CID 68913950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).