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

C21H20F3N3O3 — CID 142592491

IUPAC1-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-3-(2-methyl-4-pyridinyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole
SMILESCOc1cc(-n2nc(-c3ccnc(C)c3)c3c2CC(C)OC3)ccc1OC(F)(F)F
InChIInChI=1S/C21H20F3N3O3/c1-12-8-14(6-7-25-12)20-16-11-29-13(2)9-17(16)27(26-20)15-4-5-18(19(10-15)28-3)30-21(22,23)24/h4-8,10,13H,9,11H2,1-3H3
InChIKeyDPSCLEUEJAVCDK-UHFFFAOYSA-N
MW419.40 g/mol
LogP4.61
Rot. Bonds4

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

1-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-3-(2-methyl-4-pyridinyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole (PubChem CID 142592491) has the molecular formula C21H20F3N3O3 and a molecular weight of 419.40 g/mol. Its IUPAC name is 1-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-3-(2-methyl-4-pyridinyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole.

Molecular Properties

Compound Name1-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-3-(2-methyl-4-pyridinyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole
PubChem CID142592491
Molecular FormulaC21H20F3N3O3
Molecular Weight419.40 g/mol
Exact Mass419.15
IUPAC Name1-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-3-(2-methyl-4-pyridinyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole
SMILESCOc1cc(-n2nc(-c3ccnc(C)c3)c3c2CC(C)OC3)ccc1OC(F)(F)F
InChIInChI=1S/C21H20F3N3O3/c1-12-8-14(6-7-25-12)20-16-11-29-13(2)9-17(16)27(26-20)15-4-5-18(19(10-15)28-3)30-21(22,23)24/h4-8,10,13H,9,11H2,1-3H3
InChIKeyDPSCLEUEJAVCDK-UHFFFAOYSA-N
XLogP4.61
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-3-(2-methyl-4-pyridinyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole?
The IUPAC name of 1-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-3-(2-methyl-4-pyridinyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole (CID 142592491) is 1-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-3-(2-methyl-4-pyridinyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole.
What is the SMILES notation for 1-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-3-(2-methyl-4-pyridinyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole?
The canonical SMILES for 1-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-3-(2-methyl-4-pyridinyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole is COc1cc(-n2nc(-c3ccnc(C)c3)c3c2CC(C)OC3)ccc1OC(F)(F)F.
What is the InChIKey of 1-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-3-(2-methyl-4-pyridinyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole?
The InChIKey is DPSCLEUEJAVCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O3/c1-12-8-14(6-7-25-12)20-16-11-29-13(2)9-17(16)27(26-20)15-4-5-18(19(10-15)28-3)30-21(22,23)24/h4-8,10,13H,9,11H2,1-3H3.
What are the key properties of 1-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-3-(2-methyl-4-pyridinyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole?
1-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-3-(2-methyl-4-pyridinyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole has a molecular weight of 419.40 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-3-(2-methyl-4-pyridinyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole is sourced from PubChem (CID 142592491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).