2-methyl-3-(3-methylpyrazol-1-yl)-6-[[2-[2-methyl-4-(trifluoromethoxy)phenyl]triazol-4-yl]methyl]pyridine

C21H19F3N6O — CID 123350007

IUPAC2-methyl-3-(3-methylpyrazol-1-yl)-6-[[2-[2-methyl-4-(trifluoromethoxy)phenyl]triazol-4-yl]methyl]pyridine
SMILESCc1ccn(-c2ccc(Cc3cnn(-c4ccc(OC(F)(F)F)cc4C)n3)nc2C)n1
InChIInChI=1S/C21H19F3N6O/c1-13-10-18(31-21(22,23)24)5-7-19(13)30-25-12-17(28-30)11-16-4-6-20(15(3)26-16)29-9-8-14(2)27-29/h4-10,12H,11H2,1-3H3
InChIKeyVPVYEPAACAJUTF-UHFFFAOYSA-N
MW428.42 g/mol
LogP4.26
Rot. Bonds5

About 2-methyl-3-(3-methylpyrazol-1-yl)-6-[[2-[2-methyl-4-(trifluoromethoxy)phenyl]triazol-4-yl]methyl]pyridine

2-methyl-3-(3-methylpyrazol-1-yl)-6-[[2-[2-methyl-4-(trifluoromethoxy)phenyl]triazol-4-yl]methyl]pyridine (PubChem CID 123350007) has the molecular formula C21H19F3N6O and a molecular weight of 428.42 g/mol. Its IUPAC name is 2-methyl-3-(3-methylpyrazol-1-yl)-6-[[2-[2-methyl-4-(trifluoromethoxy)phenyl]triazol-4-yl]methyl]pyridine.

Molecular Properties

Compound Name2-methyl-3-(3-methylpyrazol-1-yl)-6-[[2-[2-methyl-4-(trifluoromethoxy)phenyl]triazol-4-yl]methyl]pyridine
PubChem CID123350007
Molecular FormulaC21H19F3N6O
Molecular Weight428.42 g/mol
Exact Mass428.16
IUPAC Name2-methyl-3-(3-methylpyrazol-1-yl)-6-[[2-[2-methyl-4-(trifluoromethoxy)phenyl]triazol-4-yl]methyl]pyridine
SMILESCc1ccn(-c2ccc(Cc3cnn(-c4ccc(OC(F)(F)F)cc4C)n3)nc2C)n1
InChIInChI=1S/C21H19F3N6O/c1-13-10-18(31-21(22,23)24)5-7-19(13)30-25-12-17(28-30)11-16-4-6-20(15(3)26-16)29-9-8-14(2)27-29/h4-10,12H,11H2,1-3H3
InChIKeyVPVYEPAACAJUTF-UHFFFAOYSA-N
XLogP4.26
TPSA70.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.42
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(3-methylpyrazol-1-yl)-6-[[2-[2-methyl-4-(trifluoromethoxy)phenyl]triazol-4-yl]methyl]pyridine?
The IUPAC name of 2-methyl-3-(3-methylpyrazol-1-yl)-6-[[2-[2-methyl-4-(trifluoromethoxy)phenyl]triazol-4-yl]methyl]pyridine (CID 123350007) is 2-methyl-3-(3-methylpyrazol-1-yl)-6-[[2-[2-methyl-4-(trifluoromethoxy)phenyl]triazol-4-yl]methyl]pyridine.
What is the SMILES notation for 2-methyl-3-(3-methylpyrazol-1-yl)-6-[[2-[2-methyl-4-(trifluoromethoxy)phenyl]triazol-4-yl]methyl]pyridine?
The canonical SMILES for 2-methyl-3-(3-methylpyrazol-1-yl)-6-[[2-[2-methyl-4-(trifluoromethoxy)phenyl]triazol-4-yl]methyl]pyridine is Cc1ccn(-c2ccc(Cc3cnn(-c4ccc(OC(F)(F)F)cc4C)n3)nc2C)n1.
What is the InChIKey of 2-methyl-3-(3-methylpyrazol-1-yl)-6-[[2-[2-methyl-4-(trifluoromethoxy)phenyl]triazol-4-yl]methyl]pyridine?
The InChIKey is VPVYEPAACAJUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6O/c1-13-10-18(31-21(22,23)24)5-7-19(13)30-25-12-17(28-30)11-16-4-6-20(15(3)26-16)29-9-8-14(2)27-29/h4-10,12H,11H2,1-3H3.
What are the key properties of 2-methyl-3-(3-methylpyrazol-1-yl)-6-[[2-[2-methyl-4-(trifluoromethoxy)phenyl]triazol-4-yl]methyl]pyridine?
2-methyl-3-(3-methylpyrazol-1-yl)-6-[[2-[2-methyl-4-(trifluoromethoxy)phenyl]triazol-4-yl]methyl]pyridine has a molecular weight of 428.42 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(3-methylpyrazol-1-yl)-6-[[2-[2-methyl-4-(trifluoromethoxy)phenyl]triazol-4-yl]methyl]pyridine is sourced from PubChem (CID 123350007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).