4-bromo-3-(difluoromethoxy)-1-tritylpyrazolo[3,4-c]pyridine-5-carbonitrile

C27H17BrF2N4O — CID 162524096

IUPAC4-bromo-3-(difluoromethoxy)-1-tritylpyrazolo[3,4-c]pyridine-5-carbonitrile
SMILESN#Cc1ncc2c(c(OC(F)F)nn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c1Br
InChIInChI=1S/C27H17BrF2N4O/c28-24-21(16-31)32-17-22-23(24)25(35-26(29)30)33-34(22)27(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,17,26H
InChIKeyILIPWJOWOWUJAB-UHFFFAOYSA-N
MW531.36 g/mol
LogP6.51
Rot. Bonds6

About 4-bromo-3-(difluoromethoxy)-1-tritylpyrazolo[3,4-c]pyridine-5-carbonitrile

4-bromo-3-(difluoromethoxy)-1-tritylpyrazolo[3,4-c]pyridine-5-carbonitrile (PubChem CID 162524096) has the molecular formula C27H17BrF2N4O and a molecular weight of 531.36 g/mol. Its IUPAC name is 4-bromo-3-(difluoromethoxy)-1-tritylpyrazolo[3,4-c]pyridine-5-carbonitrile.

Molecular Properties

Compound Name4-bromo-3-(difluoromethoxy)-1-tritylpyrazolo[3,4-c]pyridine-5-carbonitrile
PubChem CID162524096
Molecular FormulaC27H17BrF2N4O
Molecular Weight531.36 g/mol
Exact Mass530.06
IUPAC Name4-bromo-3-(difluoromethoxy)-1-tritylpyrazolo[3,4-c]pyridine-5-carbonitrile
SMILESN#Cc1ncc2c(c(OC(F)F)nn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c1Br
InChIInChI=1S/C27H17BrF2N4O/c28-24-21(16-31)32-17-22-23(24)25(35-26(29)30)33-34(22)27(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,17,26H
InChIKeyILIPWJOWOWUJAB-UHFFFAOYSA-N
XLogP6.51
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.36
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(difluoromethoxy)-1-tritylpyrazolo[3,4-c]pyridine-5-carbonitrile?
The IUPAC name of 4-bromo-3-(difluoromethoxy)-1-tritylpyrazolo[3,4-c]pyridine-5-carbonitrile (CID 162524096) is 4-bromo-3-(difluoromethoxy)-1-tritylpyrazolo[3,4-c]pyridine-5-carbonitrile.
What is the SMILES notation for 4-bromo-3-(difluoromethoxy)-1-tritylpyrazolo[3,4-c]pyridine-5-carbonitrile?
The canonical SMILES for 4-bromo-3-(difluoromethoxy)-1-tritylpyrazolo[3,4-c]pyridine-5-carbonitrile is N#Cc1ncc2c(c(OC(F)F)nn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c1Br.
What is the InChIKey of 4-bromo-3-(difluoromethoxy)-1-tritylpyrazolo[3,4-c]pyridine-5-carbonitrile?
The InChIKey is ILIPWJOWOWUJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17BrF2N4O/c28-24-21(16-31)32-17-22-23(24)25(35-26(29)30)33-34(22)27(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,17,26H.
What are the key properties of 4-bromo-3-(difluoromethoxy)-1-tritylpyrazolo[3,4-c]pyridine-5-carbonitrile?
4-bromo-3-(difluoromethoxy)-1-tritylpyrazolo[3,4-c]pyridine-5-carbonitrile has a molecular weight of 531.36 g/mol, XLogP of 6.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(difluoromethoxy)-1-tritylpyrazolo[3,4-c]pyridine-5-carbonitrile is sourced from PubChem (CID 162524096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).