N'-ethenyl-2-methylprop-2-enimidamide;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine

C23H31F3N4 — CID 178040196

IUPACN'-ethenyl-2-methylprop-2-enimidamide;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine
SMILESC/C=C\C(=C/C(=C/CC)C(F)(F)F)c1cc2n(n1)CCCC2.C=C/N=C(\N)C(=C)C
InChIInChI=1S/C17H21F3N2.C6H10N2/c1-3-7-13(11-14(8-4-2)17(18,19)20)16-12-15-9-5-6-10-22(15)21-16;1-4-8-6(7)5(2)3/h3,7-8,11-12H,4-6,9-10H2,1-2H3;4H,1-2H2,3H3,(H2,7,8)/b7-3-,13-11+,14-8-;
InChIKeyBKMNCOSGCDMTET-OJOSJIEQSA-N
MW420.52 g/mol
LogP6.14
Rot. Bonds6

About N'-ethenyl-2-methylprop-2-enimidamide;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine

N'-ethenyl-2-methylprop-2-enimidamide;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine (PubChem CID 178040196) has the molecular formula C23H31F3N4 and a molecular weight of 420.52 g/mol. Its IUPAC name is N'-ethenyl-2-methylprop-2-enimidamide;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine.

Molecular Properties

Compound NameN'-ethenyl-2-methylprop-2-enimidamide;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine
PubChem CID178040196
Molecular FormulaC23H31F3N4
Molecular Weight420.52 g/mol
Exact Mass420.25
IUPAC NameN'-ethenyl-2-methylprop-2-enimidamide;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine
SMILESC/C=C\C(=C/C(=C/CC)C(F)(F)F)c1cc2n(n1)CCCC2.C=C/N=C(\N)C(=C)C
InChIInChI=1S/C17H21F3N2.C6H10N2/c1-3-7-13(11-14(8-4-2)17(18,19)20)16-12-15-9-5-6-10-22(15)21-16;1-4-8-6(7)5(2)3/h3,7-8,11-12H,4-6,9-10H2,1-2H3;4H,1-2H2,3H3,(H2,7,8)/b7-3-,13-11+,14-8-;
InChIKeyBKMNCOSGCDMTET-OJOSJIEQSA-N
XLogP6.14
TPSA56.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.52
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-ethenyl-2-methylprop-2-enimidamide;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine?
The IUPAC name of N'-ethenyl-2-methylprop-2-enimidamide;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine (CID 178040196) is N'-ethenyl-2-methylprop-2-enimidamide;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine.
What is the SMILES notation for N'-ethenyl-2-methylprop-2-enimidamide;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine?
The canonical SMILES for N'-ethenyl-2-methylprop-2-enimidamide;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine is C/C=C\C(=C/C(=C/CC)C(F)(F)F)c1cc2n(n1)CCCC2.C=C/N=C(\N)C(=C)C.
What is the InChIKey of N'-ethenyl-2-methylprop-2-enimidamide;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine?
The InChIKey is BKMNCOSGCDMTET-OJOSJIEQSA-N. The full InChI is InChI=1S/C17H21F3N2.C6H10N2/c1-3-7-13(11-14(8-4-2)17(18,19)20)16-12-15-9-5-6-10-22(15)21-16;1-4-8-6(7)5(2)3/h3,7-8,11-12H,4-6,9-10H2,1-2H3;4H,1-2H2,3H3,(H2,7,8)/b7-3-,13-11+,14-8-;.
What are the key properties of N'-ethenyl-2-methylprop-2-enimidamide;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine?
N'-ethenyl-2-methylprop-2-enimidamide;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine has a molecular weight of 420.52 g/mol, XLogP of 6.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-ethenyl-2-methylprop-2-enimidamide;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine is sourced from PubChem (CID 178040196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).