1-[(4-methoxyphenyl)methyl]-3-phenyl-N'-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-c]pyridine-5-carboximidamide

C28H22F3N5O — CID 164619770

IUPAC1-[(4-methoxyphenyl)methyl]-3-phenyl-N'-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-c]pyridine-5-carboximidamide
SMILESCOc1ccc(Cn2nc(-c3ccccc3)c3cc(/C(N)=N/c4cccc(C(F)(F)F)c4)ncc32)cc1
InChIInChI=1S/C28H22F3N5O/c1-37-22-12-10-18(11-13-22)17-36-25-16-33-24(15-23(25)26(35-36)19-6-3-2-4-7-19)27(32)34-21-9-5-8-20(14-21)28(29,30)31/h2-16H,17H2,1H3,(H2,32,34)
InChIKeyFVDMYSJDDNLQQI-UHFFFAOYSA-N
MW501.51 g/mol
LogP6.21
Rot. Bonds6

About 1-[(4-methoxyphenyl)methyl]-3-phenyl-N'-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-c]pyridine-5-carboximidamide

1-[(4-methoxyphenyl)methyl]-3-phenyl-N'-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-c]pyridine-5-carboximidamide (PubChem CID 164619770) has the molecular formula C28H22F3N5O and a molecular weight of 501.51 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-3-phenyl-N'-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-c]pyridine-5-carboximidamide.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-3-phenyl-N'-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-c]pyridine-5-carboximidamide
PubChem CID164619770
Molecular FormulaC28H22F3N5O
Molecular Weight501.51 g/mol
Exact Mass501.18
IUPAC Name1-[(4-methoxyphenyl)methyl]-3-phenyl-N'-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-c]pyridine-5-carboximidamide
SMILESCOc1ccc(Cn2nc(-c3ccccc3)c3cc(/C(N)=N/c4cccc(C(F)(F)F)c4)ncc32)cc1
InChIInChI=1S/C28H22F3N5O/c1-37-22-12-10-18(11-13-22)17-36-25-16-33-24(15-23(25)26(35-36)19-6-3-2-4-7-19)27(32)34-21-9-5-8-20(14-21)28(29,30)31/h2-16H,17H2,1H3,(H2,32,34)
InChIKeyFVDMYSJDDNLQQI-UHFFFAOYSA-N
XLogP6.21
TPSA78.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.51
LogP ≤ 56.21
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 1-[(4-methoxyphenyl)methyl]-3-phenyl-N'-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-c]pyridine-5-carboximidamide?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-phenyl-N'-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-c]pyridine-5-carboximidamide (CID 164619770) is 1-[(4-methoxyphenyl)methyl]-3-phenyl-N'-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-c]pyridine-5-carboximidamide.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-3-phenyl-N'-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-c]pyridine-5-carboximidamide?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-3-phenyl-N'-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-c]pyridine-5-carboximidamide is COc1ccc(Cn2nc(-c3ccccc3)c3cc(/C(N)=N/c4cccc(C(F)(F)F)c4)ncc32)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-3-phenyl-N'-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-c]pyridine-5-carboximidamide?
The InChIKey is FVDMYSJDDNLQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3N5O/c1-37-22-12-10-18(11-13-22)17-36-25-16-33-24(15-23(25)26(35-36)19-6-3-2-4-7-19)27(32)34-21-9-5-8-20(14-21)28(29,30)31/h2-16H,17H2,1H3,(H2,32,34).
What are the key properties of 1-[(4-methoxyphenyl)methyl]-3-phenyl-N'-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-c]pyridine-5-carboximidamide?
1-[(4-methoxyphenyl)methyl]-3-phenyl-N'-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-c]pyridine-5-carboximidamide has a molecular weight of 501.51 g/mol, XLogP of 6.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-3-phenyl-N'-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-c]pyridine-5-carboximidamide is sourced from PubChem (CID 164619770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).