3-(2,6-dimethyl-4-pyridinyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazole

C21H20F3N3O — CID 142592344

IUPAC3-(2,6-dimethyl-4-pyridinyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazole
SMILESCc1cc(-c2nn(-c3cccc(C(F)(F)F)c3)c3c2COC(C)C3)cc(C)n1
InChIInChI=1S/C21H20F3N3O/c1-12-7-15(8-13(2)25-12)20-18-11-28-14(3)9-19(18)27(26-20)17-6-4-5-16(10-17)21(22,23)24/h4-8,10,14H,9,11H2,1-3H3
InChIKeyVQMAKCQNEAUHQQ-UHFFFAOYSA-N
MW387.41 g/mol
LogP5.03
Rot. Bonds2

About 3-(2,6-dimethyl-4-pyridinyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazole

3-(2,6-dimethyl-4-pyridinyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazole (PubChem CID 142592344) has the molecular formula C21H20F3N3O and a molecular weight of 387.41 g/mol. Its IUPAC name is 3-(2,6-dimethyl-4-pyridinyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazole.

Molecular Properties

Compound Name3-(2,6-dimethyl-4-pyridinyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazole
PubChem CID142592344
Molecular FormulaC21H20F3N3O
Molecular Weight387.41 g/mol
Exact Mass387.16
IUPAC Name3-(2,6-dimethyl-4-pyridinyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazole
SMILESCc1cc(-c2nn(-c3cccc(C(F)(F)F)c3)c3c2COC(C)C3)cc(C)n1
InChIInChI=1S/C21H20F3N3O/c1-12-7-15(8-13(2)25-12)20-18-11-28-14(3)9-19(18)27(26-20)17-6-4-5-16(10-17)21(22,23)24/h4-8,10,14H,9,11H2,1-3H3
InChIKeyVQMAKCQNEAUHQQ-UHFFFAOYSA-N
XLogP5.03
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.41
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethyl-4-pyridinyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazole?
The IUPAC name of 3-(2,6-dimethyl-4-pyridinyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazole (CID 142592344) is 3-(2,6-dimethyl-4-pyridinyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazole.
What is the SMILES notation for 3-(2,6-dimethyl-4-pyridinyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazole?
The canonical SMILES for 3-(2,6-dimethyl-4-pyridinyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazole is Cc1cc(-c2nn(-c3cccc(C(F)(F)F)c3)c3c2COC(C)C3)cc(C)n1.
What is the InChIKey of 3-(2,6-dimethyl-4-pyridinyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazole?
The InChIKey is VQMAKCQNEAUHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O/c1-12-7-15(8-13(2)25-12)20-18-11-28-14(3)9-19(18)27(26-20)17-6-4-5-16(10-17)21(22,23)24/h4-8,10,14H,9,11H2,1-3H3.
What are the key properties of 3-(2,6-dimethyl-4-pyridinyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazole?
3-(2,6-dimethyl-4-pyridinyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazole has a molecular weight of 387.41 g/mol, XLogP of 5.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethyl-4-pyridinyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazole is sourced from PubChem (CID 142592344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).