3-[3-(trifluoromethoxy)phenyl]-4-(3,4,5-trimethoxyphenyl)-1H-pyrazolo[4,3-c]pyridine

C22H18F3N3O4 — CID 155543114

IUPAC3-[3-(trifluoromethoxy)phenyl]-4-(3,4,5-trimethoxyphenyl)-1H-pyrazolo[4,3-c]pyridine
SMILESCOc1cc(-c2nccc3[nH]nc(-c4cccc(OC(F)(F)F)c4)c23)cc(OC)c1OC
InChIInChI=1S/C22H18F3N3O4/c1-29-16-10-13(11-17(30-2)21(16)31-3)19-18-15(7-8-26-19)27-28-20(18)12-5-4-6-14(9-12)32-22(23,24)25/h4-11H,1-3H3,(H,27,28)
InChIKeyYPFHKUXBZXSMLQ-UHFFFAOYSA-N
MW445.40 g/mol
LogP5.22
Rot. Bonds6

About 3-[3-(trifluoromethoxy)phenyl]-4-(3,4,5-trimethoxyphenyl)-1H-pyrazolo[4,3-c]pyridine

3-[3-(trifluoromethoxy)phenyl]-4-(3,4,5-trimethoxyphenyl)-1H-pyrazolo[4,3-c]pyridine (PubChem CID 155543114) has the molecular formula C22H18F3N3O4 and a molecular weight of 445.40 g/mol. Its IUPAC name is 3-[3-(trifluoromethoxy)phenyl]-4-(3,4,5-trimethoxyphenyl)-1H-pyrazolo[4,3-c]pyridine.

Molecular Properties

Compound Name3-[3-(trifluoromethoxy)phenyl]-4-(3,4,5-trimethoxyphenyl)-1H-pyrazolo[4,3-c]pyridine
PubChem CID155543114
Molecular FormulaC22H18F3N3O4
Molecular Weight445.40 g/mol
Exact Mass445.12
IUPAC Name3-[3-(trifluoromethoxy)phenyl]-4-(3,4,5-trimethoxyphenyl)-1H-pyrazolo[4,3-c]pyridine
SMILESCOc1cc(-c2nccc3[nH]nc(-c4cccc(OC(F)(F)F)c4)c23)cc(OC)c1OC
InChIInChI=1S/C22H18F3N3O4/c1-29-16-10-13(11-17(30-2)21(16)31-3)19-18-15(7-8-26-19)27-28-20(18)12-5-4-6-14(9-12)32-22(23,24)25/h4-11H,1-3H3,(H,27,28)
InChIKeyYPFHKUXBZXSMLQ-UHFFFAOYSA-N
XLogP5.22
TPSA78.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.40
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(trifluoromethoxy)phenyl]-4-(3,4,5-trimethoxyphenyl)-1H-pyrazolo[4,3-c]pyridine?
The IUPAC name of 3-[3-(trifluoromethoxy)phenyl]-4-(3,4,5-trimethoxyphenyl)-1H-pyrazolo[4,3-c]pyridine (CID 155543114) is 3-[3-(trifluoromethoxy)phenyl]-4-(3,4,5-trimethoxyphenyl)-1H-pyrazolo[4,3-c]pyridine.
What is the SMILES notation for 3-[3-(trifluoromethoxy)phenyl]-4-(3,4,5-trimethoxyphenyl)-1H-pyrazolo[4,3-c]pyridine?
The canonical SMILES for 3-[3-(trifluoromethoxy)phenyl]-4-(3,4,5-trimethoxyphenyl)-1H-pyrazolo[4,3-c]pyridine is COc1cc(-c2nccc3[nH]nc(-c4cccc(OC(F)(F)F)c4)c23)cc(OC)c1OC.
What is the InChIKey of 3-[3-(trifluoromethoxy)phenyl]-4-(3,4,5-trimethoxyphenyl)-1H-pyrazolo[4,3-c]pyridine?
The InChIKey is YPFHKUXBZXSMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O4/c1-29-16-10-13(11-17(30-2)21(16)31-3)19-18-15(7-8-26-19)27-28-20(18)12-5-4-6-14(9-12)32-22(23,24)25/h4-11H,1-3H3,(H,27,28).
What are the key properties of 3-[3-(trifluoromethoxy)phenyl]-4-(3,4,5-trimethoxyphenyl)-1H-pyrazolo[4,3-c]pyridine?
3-[3-(trifluoromethoxy)phenyl]-4-(3,4,5-trimethoxyphenyl)-1H-pyrazolo[4,3-c]pyridine has a molecular weight of 445.40 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(trifluoromethoxy)phenyl]-4-(3,4,5-trimethoxyphenyl)-1H-pyrazolo[4,3-c]pyridine is sourced from PubChem (CID 155543114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).