2-[(4-methoxyphenyl)methyl]-N'-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-c]pyridine-5-carboximidamide

C22H18F3N5O — CID 164611935

IUPAC2-[(4-methoxyphenyl)methyl]-N'-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-c]pyridine-5-carboximidamide
SMILESCOc1ccc(Cn2cc3cc(/C(N)=N/c4cccc(C(F)(F)F)c4)ncc3n2)cc1
InChIInChI=1S/C22H18F3N5O/c1-31-18-7-5-14(6-8-18)12-30-13-15-9-19(27-11-20(15)29-30)21(26)28-17-4-2-3-16(10-17)22(23,24)25/h2-11,13H,12H2,1H3,(H2,26,28)
InChIKeyXHVSOKKOQWXTCU-UHFFFAOYSA-N
MW425.41 g/mol
LogP4.54
Rot. Bonds5

About 2-[(4-methoxyphenyl)methyl]-N'-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-c]pyridine-5-carboximidamide

2-[(4-methoxyphenyl)methyl]-N'-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-c]pyridine-5-carboximidamide (PubChem CID 164611935) has the molecular formula C22H18F3N5O and a molecular weight of 425.41 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl]-N'-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-c]pyridine-5-carboximidamide.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methyl]-N'-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-c]pyridine-5-carboximidamide
PubChem CID164611935
Molecular FormulaC22H18F3N5O
Molecular Weight425.41 g/mol
Exact Mass425.15
IUPAC Name2-[(4-methoxyphenyl)methyl]-N'-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-c]pyridine-5-carboximidamide
SMILESCOc1ccc(Cn2cc3cc(/C(N)=N/c4cccc(C(F)(F)F)c4)ncc3n2)cc1
InChIInChI=1S/C22H18F3N5O/c1-31-18-7-5-14(6-8-18)12-30-13-15-9-19(27-11-20(15)29-30)21(26)28-17-4-2-3-16(10-17)22(23,24)25/h2-11,13H,12H2,1H3,(H2,26,28)
InChIKeyXHVSOKKOQWXTCU-UHFFFAOYSA-N
XLogP4.54
TPSA78.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.41
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl]-N'-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-c]pyridine-5-carboximidamide?
The IUPAC name of 2-[(4-methoxyphenyl)methyl]-N'-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-c]pyridine-5-carboximidamide (CID 164611935) is 2-[(4-methoxyphenyl)methyl]-N'-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-c]pyridine-5-carboximidamide.
What is the SMILES notation for 2-[(4-methoxyphenyl)methyl]-N'-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-c]pyridine-5-carboximidamide?
The canonical SMILES for 2-[(4-methoxyphenyl)methyl]-N'-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-c]pyridine-5-carboximidamide is COc1ccc(Cn2cc3cc(/C(N)=N/c4cccc(C(F)(F)F)c4)ncc3n2)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methyl]-N'-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-c]pyridine-5-carboximidamide?
The InChIKey is XHVSOKKOQWXTCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5O/c1-31-18-7-5-14(6-8-18)12-30-13-15-9-19(27-11-20(15)29-30)21(26)28-17-4-2-3-16(10-17)22(23,24)25/h2-11,13H,12H2,1H3,(H2,26,28).
What are the key properties of 2-[(4-methoxyphenyl)methyl]-N'-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-c]pyridine-5-carboximidamide?
2-[(4-methoxyphenyl)methyl]-N'-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-c]pyridine-5-carboximidamide has a molecular weight of 425.41 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methyl]-N'-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-c]pyridine-5-carboximidamide is sourced from PubChem (CID 164611935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).