N-(2-cyclohexylpyrazol-3-yl)-N-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]acetamide

C15H18F3N3O2 — CID 9102326

IUPACN-(2-cyclohexylpyrazol-3-yl)-N-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]acetamide
SMILESCC(=O)N(/C=C/C(=O)C(F)(F)F)c1ccnn1C1CCCCC1
InChIInChI=1S/C15H18F3N3O2/c1-11(22)20(10-8-13(23)15(16,17)18)14-7-9-19-21(14)12-5-3-2-4-6-12/h7-10,12H,2-6H2,1H3/b10-8+
InChIKeyRLCFZDNLHFOTEV-CSKARUKUSA-N
MW329.32 g/mol
LogP3.39
Rot. Bonds4

About N-(2-cyclohexylpyrazol-3-yl)-N-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]acetamide

N-(2-cyclohexylpyrazol-3-yl)-N-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]acetamide (PubChem CID 9102326) has the molecular formula C15H18F3N3O2 and a molecular weight of 329.32 g/mol. Its IUPAC name is N-(2-cyclohexylpyrazol-3-yl)-N-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]acetamide.

Molecular Properties

Compound NameN-(2-cyclohexylpyrazol-3-yl)-N-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]acetamide
PubChem CID9102326
Molecular FormulaC15H18F3N3O2
Molecular Weight329.32 g/mol
Exact Mass329.14
IUPAC NameN-(2-cyclohexylpyrazol-3-yl)-N-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]acetamide
SMILESCC(=O)N(/C=C/C(=O)C(F)(F)F)c1ccnn1C1CCCCC1
InChIInChI=1S/C15H18F3N3O2/c1-11(22)20(10-8-13(23)15(16,17)18)14-7-9-19-21(14)12-5-3-2-4-6-12/h7-10,12H,2-6H2,1H3/b10-8+
InChIKeyRLCFZDNLHFOTEV-CSKARUKUSA-N
XLogP3.39
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-4-[(2-cyclohexylpyrazol-3-yl)amino]-1,1,1-trifluorobut-3-en-2-one
CID 9102331
4-[(2-Cyclohexylpyrazol-3-yl)amino]-1,1,1-trifluorobut-3-en-2-one
CID 72062293
N-(2-cyclohexylpyrazol-3-yl)-N-(4,4,4-trifluoro-3-oxobut-1-enyl)acetamide
CID 72062296
1-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethanone
CID 89583886
N-butyl-2-fluoro-N-(1-methylpyrazol-3-yl)prop-2-enamide
CID 166430711
N-Cyclohexyl-N-(1-methyl-1H-pyrazol-3-yl)pentanamide
CID 20394376
4-Pentylpyrazolo[1,5-a]pyrimidin-5-one
CID 89621161
4-Propan-2-ylpyrazolo[1,5-a]pyrimidin-5-one
CID 177158433
Ethane;4-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-one
CID 177158519

Frequently Asked Questions

What is the IUPAC name of N-(2-cyclohexylpyrazol-3-yl)-N-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]acetamide?
The IUPAC name of N-(2-cyclohexylpyrazol-3-yl)-N-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]acetamide (CID 9102326) is N-(2-cyclohexylpyrazol-3-yl)-N-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]acetamide.
What is the SMILES notation for N-(2-cyclohexylpyrazol-3-yl)-N-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]acetamide?
The canonical SMILES for N-(2-cyclohexylpyrazol-3-yl)-N-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]acetamide is CC(=O)N(/C=C/C(=O)C(F)(F)F)c1ccnn1C1CCCCC1.
What is the InChIKey of N-(2-cyclohexylpyrazol-3-yl)-N-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]acetamide?
The InChIKey is RLCFZDNLHFOTEV-CSKARUKUSA-N. The full InChI is InChI=1S/C15H18F3N3O2/c1-11(22)20(10-8-13(23)15(16,17)18)14-7-9-19-21(14)12-5-3-2-4-6-12/h7-10,12H,2-6H2,1H3/b10-8+.
What are the key properties of N-(2-cyclohexylpyrazol-3-yl)-N-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]acetamide?
N-(2-cyclohexylpyrazol-3-yl)-N-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]acetamide has a molecular weight of 329.32 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclohexylpyrazol-3-yl)-N-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]acetamide is sourced from PubChem (CID 9102326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).