3-(difluoromethoxy)-1-[(4-methoxyphenyl)methyl]-5-(4-nitrophenoxy)pyrazolo[5,4-b]pyridine

C21H16F2N4O5 — CID 165167066

IUPAC3-(difluoromethoxy)-1-[(4-methoxyphenyl)methyl]-5-(4-nitrophenoxy)pyrazolo[5,4-b]pyridine
SMILESCOc1ccc(Cn2nc(OC(F)F)c3cc(Oc4ccc([N+](=O)[O-])cc4)cnc32)cc1
InChIInChI=1S/C21H16F2N4O5/c1-30-15-6-2-13(3-7-15)12-26-19-18(20(25-26)32-21(22)23)10-17(11-24-19)31-16-8-4-14(5-9-16)27(28)29/h2-11,21H,12H2,1H3
InChIKeyBBSRWXQFOAUGSJ-UHFFFAOYSA-N
MW442.38 g/mol
LogP4.79
Rot. Bonds8

About 3-(difluoromethoxy)-1-[(4-methoxyphenyl)methyl]-5-(4-nitrophenoxy)pyrazolo[5,4-b]pyridine

3-(difluoromethoxy)-1-[(4-methoxyphenyl)methyl]-5-(4-nitrophenoxy)pyrazolo[5,4-b]pyridine (PubChem CID 165167066) has the molecular formula C21H16F2N4O5 and a molecular weight of 442.38 g/mol. Its IUPAC name is 3-(difluoromethoxy)-1-[(4-methoxyphenyl)methyl]-5-(4-nitrophenoxy)pyrazolo[5,4-b]pyridine.

Molecular Properties

Compound Name3-(difluoromethoxy)-1-[(4-methoxyphenyl)methyl]-5-(4-nitrophenoxy)pyrazolo[5,4-b]pyridine
PubChem CID165167066
Molecular FormulaC21H16F2N4O5
Molecular Weight442.38 g/mol
Exact Mass442.11
IUPAC Name3-(difluoromethoxy)-1-[(4-methoxyphenyl)methyl]-5-(4-nitrophenoxy)pyrazolo[5,4-b]pyridine
SMILESCOc1ccc(Cn2nc(OC(F)F)c3cc(Oc4ccc([N+](=O)[O-])cc4)cnc32)cc1
InChIInChI=1S/C21H16F2N4O5/c1-30-15-6-2-13(3-7-15)12-26-19-18(20(25-26)32-21(22)23)10-17(11-24-19)31-16-8-4-14(5-9-16)27(28)29/h2-11,21H,12H2,1H3
InChIKeyBBSRWXQFOAUGSJ-UHFFFAOYSA-N
XLogP4.79
TPSA101.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.38
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethoxy)-1-[(4-methoxyphenyl)methyl]-5-(4-nitrophenoxy)pyrazolo[5,4-b]pyridine?
The IUPAC name of 3-(difluoromethoxy)-1-[(4-methoxyphenyl)methyl]-5-(4-nitrophenoxy)pyrazolo[5,4-b]pyridine (CID 165167066) is 3-(difluoromethoxy)-1-[(4-methoxyphenyl)methyl]-5-(4-nitrophenoxy)pyrazolo[5,4-b]pyridine.
What is the SMILES notation for 3-(difluoromethoxy)-1-[(4-methoxyphenyl)methyl]-5-(4-nitrophenoxy)pyrazolo[5,4-b]pyridine?
The canonical SMILES for 3-(difluoromethoxy)-1-[(4-methoxyphenyl)methyl]-5-(4-nitrophenoxy)pyrazolo[5,4-b]pyridine is COc1ccc(Cn2nc(OC(F)F)c3cc(Oc4ccc([N+](=O)[O-])cc4)cnc32)cc1.
What is the InChIKey of 3-(difluoromethoxy)-1-[(4-methoxyphenyl)methyl]-5-(4-nitrophenoxy)pyrazolo[5,4-b]pyridine?
The InChIKey is BBSRWXQFOAUGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N4O5/c1-30-15-6-2-13(3-7-15)12-26-19-18(20(25-26)32-21(22)23)10-17(11-24-19)31-16-8-4-14(5-9-16)27(28)29/h2-11,21H,12H2,1H3.
What are the key properties of 3-(difluoromethoxy)-1-[(4-methoxyphenyl)methyl]-5-(4-nitrophenoxy)pyrazolo[5,4-b]pyridine?
3-(difluoromethoxy)-1-[(4-methoxyphenyl)methyl]-5-(4-nitrophenoxy)pyrazolo[5,4-b]pyridine has a molecular weight of 442.38 g/mol, XLogP of 4.79, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethoxy)-1-[(4-methoxyphenyl)methyl]-5-(4-nitrophenoxy)pyrazolo[5,4-b]pyridine is sourced from PubChem (CID 165167066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).