methyl 1-[(2,4-difluorophenyl)methyl]-6-(trifluoromethyl)-7H-pyrazolo[3,4-c]pyridine-3-carboxylate

C16H12F5N3O2 — CID 66888982

IUPACmethyl 1-[(2,4-difluorophenyl)methyl]-6-(trifluoromethyl)-7H-pyrazolo[3,4-c]pyridine-3-carboxylate
SMILESCOC(=O)c1nn(Cc2ccc(F)cc2F)c2c1C=CN(C(F)(F)F)C2
InChIInChI=1S/C16H12F5N3O2/c1-26-15(25)14-11-4-5-23(16(19,20)21)8-13(11)24(22-14)7-9-2-3-10(17)6-12(9)18/h2-6H,7-8H2,1H3
InChIKeyAYTIWXXWPLNZEN-UHFFFAOYSA-N
MW373.28 g/mol
LogP3.30
Rot. Bonds3

About methyl 1-[(2,4-difluorophenyl)methyl]-6-(trifluoromethyl)-7H-pyrazolo[3,4-c]pyridine-3-carboxylate

methyl 1-[(2,4-difluorophenyl)methyl]-6-(trifluoromethyl)-7H-pyrazolo[3,4-c]pyridine-3-carboxylate (PubChem CID 66888982) has the molecular formula C16H12F5N3O2 and a molecular weight of 373.28 g/mol. Its IUPAC name is methyl 1-[(2,4-difluorophenyl)methyl]-6-(trifluoromethyl)-7H-pyrazolo[3,4-c]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2,4-difluorophenyl)methyl]-6-(trifluoromethyl)-7H-pyrazolo[3,4-c]pyridine-3-carboxylate
PubChem CID66888982
Molecular FormulaC16H12F5N3O2
Molecular Weight373.28 g/mol
Exact Mass373.08
IUPAC Namemethyl 1-[(2,4-difluorophenyl)methyl]-6-(trifluoromethyl)-7H-pyrazolo[3,4-c]pyridine-3-carboxylate
SMILESCOC(=O)c1nn(Cc2ccc(F)cc2F)c2c1C=CN(C(F)(F)F)C2
InChIInChI=1S/C16H12F5N3O2/c1-26-15(25)14-11-4-5-23(16(19,20)21)8-13(11)24(22-14)7-9-2-3-10(17)6-12(9)18/h2-6H,7-8H2,1H3
InChIKeyAYTIWXXWPLNZEN-UHFFFAOYSA-N
XLogP3.30
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.28
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2,4-difluorophenyl)methyl]-6-(trifluoromethyl)-7H-pyrazolo[3,4-c]pyridine-3-carboxylate?
The IUPAC name of methyl 1-[(2,4-difluorophenyl)methyl]-6-(trifluoromethyl)-7H-pyrazolo[3,4-c]pyridine-3-carboxylate (CID 66888982) is methyl 1-[(2,4-difluorophenyl)methyl]-6-(trifluoromethyl)-7H-pyrazolo[3,4-c]pyridine-3-carboxylate.
What is the SMILES notation for methyl 1-[(2,4-difluorophenyl)methyl]-6-(trifluoromethyl)-7H-pyrazolo[3,4-c]pyridine-3-carboxylate?
The canonical SMILES for methyl 1-[(2,4-difluorophenyl)methyl]-6-(trifluoromethyl)-7H-pyrazolo[3,4-c]pyridine-3-carboxylate is COC(=O)c1nn(Cc2ccc(F)cc2F)c2c1C=CN(C(F)(F)F)C2.
What is the InChIKey of methyl 1-[(2,4-difluorophenyl)methyl]-6-(trifluoromethyl)-7H-pyrazolo[3,4-c]pyridine-3-carboxylate?
The InChIKey is AYTIWXXWPLNZEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F5N3O2/c1-26-15(25)14-11-4-5-23(16(19,20)21)8-13(11)24(22-14)7-9-2-3-10(17)6-12(9)18/h2-6H,7-8H2,1H3.
What are the key properties of methyl 1-[(2,4-difluorophenyl)methyl]-6-(trifluoromethyl)-7H-pyrazolo[3,4-c]pyridine-3-carboxylate?
methyl 1-[(2,4-difluorophenyl)methyl]-6-(trifluoromethyl)-7H-pyrazolo[3,4-c]pyridine-3-carboxylate has a molecular weight of 373.28 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2,4-difluorophenyl)methyl]-6-(trifluoromethyl)-7H-pyrazolo[3,4-c]pyridine-3-carboxylate is sourced from PubChem (CID 66888982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).