3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-3-yl]prop-2-enoic acid

C16H9Cl2F3N4O2 — CID 68913179

IUPAC3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-3-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1nn(Cc2ccc(Cl)cc2Cl)c2nc(C(F)(F)F)cnc12
InChIInChI=1S/C16H9Cl2F3N4O2/c17-9-2-1-8(10(18)5-9)7-25-15-14(11(24-25)3-4-13(26)27)22-6-12(23-15)16(19,20)21/h1-6H,7H2,(H,26,27)
InChIKeyOGKMJWFZZKXAML-UHFFFAOYSA-N
MW417.17 g/mol
LogP4.30
Rot. Bonds4

About 3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-3-yl]prop-2-enoic acid

3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-3-yl]prop-2-enoic acid (PubChem CID 68913179) has the molecular formula C16H9Cl2F3N4O2 and a molecular weight of 417.17 g/mol. Its IUPAC name is 3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-3-yl]prop-2-enoic acid
PubChem CID68913179
Molecular FormulaC16H9Cl2F3N4O2
Molecular Weight417.17 g/mol
Exact Mass416.01
IUPAC Name3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-3-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1nn(Cc2ccc(Cl)cc2Cl)c2nc(C(F)(F)F)cnc12
InChIInChI=1S/C16H9Cl2F3N4O2/c17-9-2-1-8(10(18)5-9)7-25-15-14(11(24-25)3-4-13(26)27)22-6-12(23-15)16(19,20)21/h1-6H,7H2,(H,26,27)
InChIKeyOGKMJWFZZKXAML-UHFFFAOYSA-N
XLogP4.30
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.17
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-3-yl]prop-2-enoic acid?
The IUPAC name of 3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-3-yl]prop-2-enoic acid (CID 68913179) is 3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-3-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-3-yl]prop-2-enoic acid?
The canonical SMILES for 3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-3-yl]prop-2-enoic acid is O=C(O)C=Cc1nn(Cc2ccc(Cl)cc2Cl)c2nc(C(F)(F)F)cnc12.
What is the InChIKey of 3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-3-yl]prop-2-enoic acid?
The InChIKey is OGKMJWFZZKXAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Cl2F3N4O2/c17-9-2-1-8(10(18)5-9)7-25-15-14(11(24-25)3-4-13(26)27)22-6-12(23-15)16(19,20)21/h1-6H,7H2,(H,26,27).
What are the key properties of 3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-3-yl]prop-2-enoic acid?
3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-3-yl]prop-2-enoic acid has a molecular weight of 417.17 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-3-yl]prop-2-enoic acid is sourced from PubChem (CID 68913179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).