N-cyclohexyl-2-[3-formyl-5-[(E)-5,5,5-trifluoro-2-[(Z)-prop-1-enyl]pent-2-enoxy]pyrazol-1-yl]acetamide

C20H26F3N3O3 — CID 143225546

IUPACN-cyclohexyl-2-[3-formyl-5-[(E)-5,5,5-trifluoro-2-[(Z)-prop-1-enyl]pent-2-enoxy]pyrazol-1-yl]acetamide
SMILESC/C=C\C(=C/CC(F)(F)F)COc1cc(C=O)nn1CC(=O)NC1CCCCC1
InChIInChI=1S/C20H26F3N3O3/c1-2-6-15(9-10-20(21,22)23)14-29-19-11-17(13-27)25-26(19)12-18(28)24-16-7-4-3-5-8-16/h2,6,9,11,13,16H,3-5,7-8,10,12,14H2,1H3,(H,24,28)/b6-2-,15-9+
InChIKeyZBCJRWNUYZSHMG-WWDILDLASA-N
MW413.44 g/mol
LogP3.98
Rot. Bonds9

About N-cyclohexyl-2-[3-formyl-5-[(E)-5,5,5-trifluoro-2-[(Z)-prop-1-enyl]pent-2-enoxy]pyrazol-1-yl]acetamide

N-cyclohexyl-2-[3-formyl-5-[(E)-5,5,5-trifluoro-2-[(Z)-prop-1-enyl]pent-2-enoxy]pyrazol-1-yl]acetamide (PubChem CID 143225546) has the molecular formula C20H26F3N3O3 and a molecular weight of 413.44 g/mol. Its IUPAC name is N-cyclohexyl-2-[3-formyl-5-[(E)-5,5,5-trifluoro-2-[(Z)-prop-1-enyl]pent-2-enoxy]pyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[3-formyl-5-[(E)-5,5,5-trifluoro-2-[(Z)-prop-1-enyl]pent-2-enoxy]pyrazol-1-yl]acetamide
PubChem CID143225546
Molecular FormulaC20H26F3N3O3
Molecular Weight413.44 g/mol
Exact Mass413.19
IUPAC NameN-cyclohexyl-2-[3-formyl-5-[(E)-5,5,5-trifluoro-2-[(Z)-prop-1-enyl]pent-2-enoxy]pyrazol-1-yl]acetamide
SMILESC/C=C\C(=C/CC(F)(F)F)COc1cc(C=O)nn1CC(=O)NC1CCCCC1
InChIInChI=1S/C20H26F3N3O3/c1-2-6-15(9-10-20(21,22)23)14-29-19-11-17(13-27)25-26(19)12-18(28)24-16-7-4-3-5-8-16/h2,6,9,11,13,16H,3-5,7-8,10,12,14H2,1H3,(H,24,28)/b6-2-,15-9+
InChIKeyZBCJRWNUYZSHMG-WWDILDLASA-N
XLogP3.98
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.44
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[3-formyl-5-[(E)-5,5,5-trifluoro-2-[(Z)-prop-1-enyl]pent-2-enoxy]pyrazol-1-yl]acetamide?
The IUPAC name of N-cyclohexyl-2-[3-formyl-5-[(E)-5,5,5-trifluoro-2-[(Z)-prop-1-enyl]pent-2-enoxy]pyrazol-1-yl]acetamide (CID 143225546) is N-cyclohexyl-2-[3-formyl-5-[(E)-5,5,5-trifluoro-2-[(Z)-prop-1-enyl]pent-2-enoxy]pyrazol-1-yl]acetamide.
What is the SMILES notation for N-cyclohexyl-2-[3-formyl-5-[(E)-5,5,5-trifluoro-2-[(Z)-prop-1-enyl]pent-2-enoxy]pyrazol-1-yl]acetamide?
The canonical SMILES for N-cyclohexyl-2-[3-formyl-5-[(E)-5,5,5-trifluoro-2-[(Z)-prop-1-enyl]pent-2-enoxy]pyrazol-1-yl]acetamide is C/C=C\C(=C/CC(F)(F)F)COc1cc(C=O)nn1CC(=O)NC1CCCCC1.
What is the InChIKey of N-cyclohexyl-2-[3-formyl-5-[(E)-5,5,5-trifluoro-2-[(Z)-prop-1-enyl]pent-2-enoxy]pyrazol-1-yl]acetamide?
The InChIKey is ZBCJRWNUYZSHMG-WWDILDLASA-N. The full InChI is InChI=1S/C20H26F3N3O3/c1-2-6-15(9-10-20(21,22)23)14-29-19-11-17(13-27)25-26(19)12-18(28)24-16-7-4-3-5-8-16/h2,6,9,11,13,16H,3-5,7-8,10,12,14H2,1H3,(H,24,28)/b6-2-,15-9+.
What are the key properties of N-cyclohexyl-2-[3-formyl-5-[(E)-5,5,5-trifluoro-2-[(Z)-prop-1-enyl]pent-2-enoxy]pyrazol-1-yl]acetamide?
N-cyclohexyl-2-[3-formyl-5-[(E)-5,5,5-trifluoro-2-[(Z)-prop-1-enyl]pent-2-enoxy]pyrazol-1-yl]acetamide has a molecular weight of 413.44 g/mol, XLogP of 3.98, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[3-formyl-5-[(E)-5,5,5-trifluoro-2-[(Z)-prop-1-enyl]pent-2-enoxy]pyrazol-1-yl]acetamide is sourced from PubChem (CID 143225546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).