2-methyl-6-[4-[2-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]-1H-pyrazol-5-yl]pyridine

C21H15F3N4O — CID 58612140

IUPAC2-methyl-6-[4-[2-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]-1H-pyrazol-5-yl]pyridine
SMILESCc1cccc(-c2[nH]ncc2-c2ccnc(-c3ccc(OC(F)(F)F)cc3)c2)n1
InChIInChI=1S/C21H15F3N4O/c1-13-3-2-4-18(27-13)20-17(12-26-28-20)15-9-10-25-19(11-15)14-5-7-16(8-6-14)29-21(22,23)24/h2-12H,1H3,(H,26,28)
InChIKeyRATLLZNMQXHZQB-UHFFFAOYSA-N
MW396.37 g/mol
LogP5.41
Rot. Bonds4

About 2-methyl-6-[4-[2-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]-1H-pyrazol-5-yl]pyridine

2-methyl-6-[4-[2-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]-1H-pyrazol-5-yl]pyridine (PubChem CID 58612140) has the molecular formula C21H15F3N4O and a molecular weight of 396.37 g/mol. Its IUPAC name is 2-methyl-6-[4-[2-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]-1H-pyrazol-5-yl]pyridine.

Molecular Properties

Compound Name2-methyl-6-[4-[2-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]-1H-pyrazol-5-yl]pyridine
PubChem CID58612140
Molecular FormulaC21H15F3N4O
Molecular Weight396.37 g/mol
Exact Mass396.12
IUPAC Name2-methyl-6-[4-[2-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]-1H-pyrazol-5-yl]pyridine
SMILESCc1cccc(-c2[nH]ncc2-c2ccnc(-c3ccc(OC(F)(F)F)cc3)c2)n1
InChIInChI=1S/C21H15F3N4O/c1-13-3-2-4-18(27-13)20-17(12-26-28-20)15-9-10-25-19(11-15)14-5-7-16(8-6-14)29-21(22,23)24/h2-12H,1H3,(H,26,28)
InChIKeyRATLLZNMQXHZQB-UHFFFAOYSA-N
XLogP5.41
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.37
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[4-[2-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]-1H-pyrazol-5-yl]pyridine?
The IUPAC name of 2-methyl-6-[4-[2-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]-1H-pyrazol-5-yl]pyridine (CID 58612140) is 2-methyl-6-[4-[2-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]-1H-pyrazol-5-yl]pyridine.
What is the SMILES notation for 2-methyl-6-[4-[2-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]-1H-pyrazol-5-yl]pyridine?
The canonical SMILES for 2-methyl-6-[4-[2-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]-1H-pyrazol-5-yl]pyridine is Cc1cccc(-c2[nH]ncc2-c2ccnc(-c3ccc(OC(F)(F)F)cc3)c2)n1.
What is the InChIKey of 2-methyl-6-[4-[2-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]-1H-pyrazol-5-yl]pyridine?
The InChIKey is RATLLZNMQXHZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O/c1-13-3-2-4-18(27-13)20-17(12-26-28-20)15-9-10-25-19(11-15)14-5-7-16(8-6-14)29-21(22,23)24/h2-12H,1H3,(H,26,28).
What are the key properties of 2-methyl-6-[4-[2-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]-1H-pyrazol-5-yl]pyridine?
2-methyl-6-[4-[2-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]-1H-pyrazol-5-yl]pyridine has a molecular weight of 396.37 g/mol, XLogP of 5.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[4-[2-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]-1H-pyrazol-5-yl]pyridine is sourced from PubChem (CID 58612140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).