(6R)-1-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-3-(pyridin-3-ylmethoxy)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole

C21H20F3N3O3 — CID 147781305

IUPAC(6R)-1-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-3-(pyridin-3-ylmethoxy)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole
SMILESCOc1cc(-n2nc(OCc3cccnc3)c3c2C[C@@H](C)OC3)ccc1C(F)(F)F
InChIInChI=1S/C21H20F3N3O3/c1-13-8-18-16(12-29-13)20(30-11-14-4-3-7-25-10-14)26-27(18)15-5-6-17(21(22,23)24)19(9-15)28-2/h3-7,9-10,13H,8,11-12H2,1-2H3/t13-/m1/s1
InChIKeyHHVSEDMDOFRXLF-CYBMUJFWSA-N
MW419.40 g/mol
LogP4.33
Rot. Bonds5

About (6R)-1-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-3-(pyridin-3-ylmethoxy)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole

(6R)-1-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-3-(pyridin-3-ylmethoxy)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole (PubChem CID 147781305) has the molecular formula C21H20F3N3O3 and a molecular weight of 419.40 g/mol. Its IUPAC name is (6R)-1-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-3-(pyridin-3-ylmethoxy)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole.

Molecular Properties

Compound Name(6R)-1-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-3-(pyridin-3-ylmethoxy)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole
PubChem CID147781305
Molecular FormulaC21H20F3N3O3
Molecular Weight419.40 g/mol
Exact Mass419.15
IUPAC Name(6R)-1-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-3-(pyridin-3-ylmethoxy)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole
SMILESCOc1cc(-n2nc(OCc3cccnc3)c3c2C[C@@H](C)OC3)ccc1C(F)(F)F
InChIInChI=1S/C21H20F3N3O3/c1-13-8-18-16(12-29-13)20(30-11-14-4-3-7-25-10-14)26-27(18)15-5-6-17(21(22,23)24)19(9-15)28-2/h3-7,9-10,13H,8,11-12H2,1-2H3/t13-/m1/s1
InChIKeyHHVSEDMDOFRXLF-CYBMUJFWSA-N
XLogP4.33
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6R)-1-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-3-(pyridin-3-ylmethoxy)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole?
The IUPAC name of (6R)-1-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-3-(pyridin-3-ylmethoxy)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole (CID 147781305) is (6R)-1-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-3-(pyridin-3-ylmethoxy)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole.
What is the SMILES notation for (6R)-1-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-3-(pyridin-3-ylmethoxy)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole?
The canonical SMILES for (6R)-1-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-3-(pyridin-3-ylmethoxy)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole is COc1cc(-n2nc(OCc3cccnc3)c3c2C[C@@H](C)OC3)ccc1C(F)(F)F.
What is the InChIKey of (6R)-1-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-3-(pyridin-3-ylmethoxy)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole?
The InChIKey is HHVSEDMDOFRXLF-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H20F3N3O3/c1-13-8-18-16(12-29-13)20(30-11-14-4-3-7-25-10-14)26-27(18)15-5-6-17(21(22,23)24)19(9-15)28-2/h3-7,9-10,13H,8,11-12H2,1-2H3/t13-/m1/s1.
What are the key properties of (6R)-1-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-3-(pyridin-3-ylmethoxy)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole?
(6R)-1-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-3-(pyridin-3-ylmethoxy)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole has a molecular weight of 419.40 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-1-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-3-(pyridin-3-ylmethoxy)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole is sourced from PubChem (CID 147781305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).