2-methoxy-1H-pyridin-4-one;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole

C22H26F3N3O2 — CID 178040477

IUPAC2-methoxy-1H-pyridin-4-one;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole
SMILESC/C=C\C(=C/C(=C/CC)C(F)(F)F)c1cc2n(n1)CCC2.COc1cc(=O)cc[nH]1
InChIInChI=1S/C16H19F3N2.C6H7NO2/c1-3-6-12(10-13(7-4-2)16(17,18)19)15-11-14-8-5-9-21(14)20-15;1-9-6-4-5(8)2-3-7-6/h3,6-7,10-11H,4-5,8-9H2,1-2H3;2-4H,1H3,(H,7,8)/b6-3-,12-10+,13-7-;
InChIKeyUFMPKODIFPSMSZ-DULWYYPYSA-N
MW421.46 g/mol
LogP5.07
Rot. Bonds5

About 2-methoxy-1H-pyridin-4-one;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole

2-methoxy-1H-pyridin-4-one;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole (PubChem CID 178040477) has the molecular formula C22H26F3N3O2 and a molecular weight of 421.46 g/mol. Its IUPAC name is 2-methoxy-1H-pyridin-4-one;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole.

Molecular Properties

Compound Name2-methoxy-1H-pyridin-4-one;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole
PubChem CID178040477
Molecular FormulaC22H26F3N3O2
Molecular Weight421.46 g/mol
Exact Mass421.20
IUPAC Name2-methoxy-1H-pyridin-4-one;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole
SMILESC/C=C\C(=C/C(=C/CC)C(F)(F)F)c1cc2n(n1)CCC2.COc1cc(=O)cc[nH]1
InChIInChI=1S/C16H19F3N2.C6H7NO2/c1-3-6-12(10-13(7-4-2)16(17,18)19)15-11-14-8-5-9-21(14)20-15;1-9-6-4-5(8)2-3-7-6/h3,6-7,10-11H,4-5,8-9H2,1-2H3;2-4H,1H3,(H,7,8)/b6-3-,12-10+,13-7-;
InChIKeyUFMPKODIFPSMSZ-DULWYYPYSA-N
XLogP5.07
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.46
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1H-pyridin-4-one;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole?
The IUPAC name of 2-methoxy-1H-pyridin-4-one;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole (CID 178040477) is 2-methoxy-1H-pyridin-4-one;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole.
What is the SMILES notation for 2-methoxy-1H-pyridin-4-one;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole?
The canonical SMILES for 2-methoxy-1H-pyridin-4-one;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole is C/C=C\C(=C/C(=C/CC)C(F)(F)F)c1cc2n(n1)CCC2.COc1cc(=O)cc[nH]1.
What is the InChIKey of 2-methoxy-1H-pyridin-4-one;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole?
The InChIKey is UFMPKODIFPSMSZ-DULWYYPYSA-N. The full InChI is InChI=1S/C16H19F3N2.C6H7NO2/c1-3-6-12(10-13(7-4-2)16(17,18)19)15-11-14-8-5-9-21(14)20-15;1-9-6-4-5(8)2-3-7-6/h3,6-7,10-11H,4-5,8-9H2,1-2H3;2-4H,1H3,(H,7,8)/b6-3-,12-10+,13-7-;.
What are the key properties of 2-methoxy-1H-pyridin-4-one;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole?
2-methoxy-1H-pyridin-4-one;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole has a molecular weight of 421.46 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1H-pyridin-4-one;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole is sourced from PubChem (CID 178040477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).