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

C22H22F3N3O2 — CID 142592383

IUPAC1-[3-ethoxy-4-(trifluoromethyl)phenyl]-6-methyl-3-(2-methyl-4-pyridinyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole
SMILESCCOc1cc(-n2nc(-c3ccnc(C)c3)c3c2CC(C)OC3)ccc1C(F)(F)F
InChIInChI=1S/C22H22F3N3O2/c1-4-29-20-11-16(5-6-18(20)22(23,24)25)28-19-10-14(3)30-12-17(19)21(27-28)15-7-8-26-13(2)9-15/h5-9,11,14H,4,10,12H2,1-3H3
InChIKeyOXYVCPSFKBGLGN-UHFFFAOYSA-N
MW417.43 g/mol
LogP5.12
Rot. Bonds4

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

1-[3-ethoxy-4-(trifluoromethyl)phenyl]-6-methyl-3-(2-methyl-4-pyridinyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole (PubChem CID 142592383) has the molecular formula C22H22F3N3O2 and a molecular weight of 417.43 g/mol. Its IUPAC name is 1-[3-ethoxy-4-(trifluoromethyl)phenyl]-6-methyl-3-(2-methyl-4-pyridinyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole.

Molecular Properties

Compound Name1-[3-ethoxy-4-(trifluoromethyl)phenyl]-6-methyl-3-(2-methyl-4-pyridinyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole
PubChem CID142592383
Molecular FormulaC22H22F3N3O2
Molecular Weight417.43 g/mol
Exact Mass417.17
IUPAC Name1-[3-ethoxy-4-(trifluoromethyl)phenyl]-6-methyl-3-(2-methyl-4-pyridinyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole
SMILESCCOc1cc(-n2nc(-c3ccnc(C)c3)c3c2CC(C)OC3)ccc1C(F)(F)F
InChIInChI=1S/C22H22F3N3O2/c1-4-29-20-11-16(5-6-18(20)22(23,24)25)28-19-10-14(3)30-12-17(19)21(27-28)15-7-8-26-13(2)9-15/h5-9,11,14H,4,10,12H2,1-3H3
InChIKeyOXYVCPSFKBGLGN-UHFFFAOYSA-N
XLogP5.12
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.43
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Jnj-42259152
CID 51353528
6-(2-fluoro-6-methoxyphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-c]pyridine
CID 155817682
US10034861, Example 165
CID 132273284
(6S)-6-[propyl(4-pyrazolo[1,5-a]pyridin-5-yloxybutyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol
CID 137651936
2-(4-Fluorophenyl)-7-methoxy-3-pyridin-4-ylpyrazolo[1,5-a]pyridine
CID 9923028
2-(3-Piperidinopropoxyphenyl)indolizine
CID 17931612
7-(Cyclopentyloxy)-2-(4-fluorophenyl)-3-(pyridin-4-yl)pyrazolo[1,5-a]pyridine
CID 21027369
7-Ethoxy-2-(4-fluorophenyl)-3-(pyridin-4-yl)pyrazolo[1,5-a]pyridine
CID 21027376
2-(4-Fluorophenyl)-3-(pyridin-4-yl)-7-(2,2,2-trifluoroethoxy)pyrazolo[1,5-a]pyridine
CID 21027446
7-Methoxy-4-[(2-pyridin-4-yl)ethyl]-2-trifluoromethylpyrazolo[1,5-a]pyridine
CID 24752867
7-methoxy-4-[(E)-2-pyridin-4-ylethenyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyridine
CID 24798187
2-[4-(3-Piperidin-1-yl-propoxy)-phenyl]-pyrazolo[1,5-a]pyridine
CID 44215412

Frequently Asked Questions

What is the IUPAC name of 1-[3-ethoxy-4-(trifluoromethyl)phenyl]-6-methyl-3-(2-methyl-4-pyridinyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole?
The IUPAC name of 1-[3-ethoxy-4-(trifluoromethyl)phenyl]-6-methyl-3-(2-methyl-4-pyridinyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole (CID 142592383) is 1-[3-ethoxy-4-(trifluoromethyl)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-ethoxy-4-(trifluoromethyl)phenyl]-6-methyl-3-(2-methyl-4-pyridinyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole?
The canonical SMILES for 1-[3-ethoxy-4-(trifluoromethyl)phenyl]-6-methyl-3-(2-methyl-4-pyridinyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole is CCOc1cc(-n2nc(-c3ccnc(C)c3)c3c2CC(C)OC3)ccc1C(F)(F)F.
What is the InChIKey of 1-[3-ethoxy-4-(trifluoromethyl)phenyl]-6-methyl-3-(2-methyl-4-pyridinyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole?
The InChIKey is OXYVCPSFKBGLGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O2/c1-4-29-20-11-16(5-6-18(20)22(23,24)25)28-19-10-14(3)30-12-17(19)21(27-28)15-7-8-26-13(2)9-15/h5-9,11,14H,4,10,12H2,1-3H3.
What are the key properties of 1-[3-ethoxy-4-(trifluoromethyl)phenyl]-6-methyl-3-(2-methyl-4-pyridinyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole?
1-[3-ethoxy-4-(trifluoromethyl)phenyl]-6-methyl-3-(2-methyl-4-pyridinyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole has a molecular weight of 417.43 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-ethoxy-4-(trifluoromethyl)phenyl]-6-methyl-3-(2-methyl-4-pyridinyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole is sourced from PubChem (CID 142592383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).