3-[3,5-bis(trifluoromethyl)phenyl]-1-methylpyrazolo[5,4-b]pyridine

C30H18F12N6 — CID 139205112

IUPAC3-[3,5-bis(trifluoromethyl)phenyl]-1-methylpyrazolo[5,4-b]pyridine
SMILESCn1nc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cccnc21.Cn1nc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cccnc21
InChIInChI=1S/2C15H9F6N3/c2*1-24-13-11(3-2-4-22-13)12(23-24)8-5-9(14(16,17)18)7-10(6-8)15(19,20)21/h2*2-7H,1H3
InChIKeyLSOIQXRKBPWPJM-UHFFFAOYSA-N
MW690.49 g/mol
LogP9.35
Rot. Bonds2

About 3-[3,5-bis(trifluoromethyl)phenyl]-1-methylpyrazolo[5,4-b]pyridine

3-[3,5-bis(trifluoromethyl)phenyl]-1-methylpyrazolo[5,4-b]pyridine (PubChem CID 139205112) has the molecular formula C30H18F12N6 and a molecular weight of 690.49 g/mol. Its IUPAC name is 3-[3,5-bis(trifluoromethyl)phenyl]-1-methylpyrazolo[5,4-b]pyridine.

Molecular Properties

Compound Name3-[3,5-bis(trifluoromethyl)phenyl]-1-methylpyrazolo[5,4-b]pyridine
PubChem CID139205112
Molecular FormulaC30H18F12N6
Molecular Weight690.49 g/mol
Exact Mass690.14
IUPAC Name3-[3,5-bis(trifluoromethyl)phenyl]-1-methylpyrazolo[5,4-b]pyridine
SMILESCn1nc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cccnc21.Cn1nc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cccnc21
InChIInChI=1S/2C15H9F6N3/c2*1-24-13-11(3-2-4-22-13)12(23-24)8-5-9(14(16,17)18)7-10(6-8)15(19,20)21/h2*2-7H,1H3
InChIKeyLSOIQXRKBPWPJM-UHFFFAOYSA-N
XLogP9.35
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.49
LogP ≤ 59.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-1-methylpyrazolo[5,4-b]pyridine?
The IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-1-methylpyrazolo[5,4-b]pyridine (CID 139205112) is 3-[3,5-bis(trifluoromethyl)phenyl]-1-methylpyrazolo[5,4-b]pyridine.
What is the SMILES notation for 3-[3,5-bis(trifluoromethyl)phenyl]-1-methylpyrazolo[5,4-b]pyridine?
The canonical SMILES for 3-[3,5-bis(trifluoromethyl)phenyl]-1-methylpyrazolo[5,4-b]pyridine is Cn1nc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cccnc21.Cn1nc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cccnc21.
What is the InChIKey of 3-[3,5-bis(trifluoromethyl)phenyl]-1-methylpyrazolo[5,4-b]pyridine?
The InChIKey is LSOIQXRKBPWPJM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H9F6N3/c2*1-24-13-11(3-2-4-22-13)12(23-24)8-5-9(14(16,17)18)7-10(6-8)15(19,20)21/h2*2-7H,1H3.
What are the key properties of 3-[3,5-bis(trifluoromethyl)phenyl]-1-methylpyrazolo[5,4-b]pyridine?
3-[3,5-bis(trifluoromethyl)phenyl]-1-methylpyrazolo[5,4-b]pyridine has a molecular weight of 690.49 g/mol, XLogP of 9.35, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis(trifluoromethyl)phenyl]-1-methylpyrazolo[5,4-b]pyridine is sourced from PubChem (CID 139205112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).