N-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]but-3-enyl]acetamide

C10H12F3N3O — CID 170488611

IUPACN-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]but-3-enyl]acetamide
SMILESCC(=O)NCCC=Cc1cn[nH]c1C(F)(F)F
InChIInChI=1S/C10H12F3N3O/c1-7(17)14-5-3-2-4-8-6-15-16-9(8)10(11,12)13/h2,4,6H,3,5H2,1H3,(H,14,17)(H,15,16)
InChIKeyLLBRHNBJXHGPLC-UHFFFAOYSA-N
MW247.22 g/mol
LogP1.97
Rot. Bonds4

About N-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]but-3-enyl]acetamide

N-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]but-3-enyl]acetamide (PubChem CID 170488611) has the molecular formula C10H12F3N3O and a molecular weight of 247.22 g/mol. Its IUPAC name is N-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]but-3-enyl]acetamide.

Molecular Properties

Compound NameN-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]but-3-enyl]acetamide
PubChem CID170488611
Molecular FormulaC10H12F3N3O
Molecular Weight247.22 g/mol
Exact Mass247.09
IUPAC NameN-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]but-3-enyl]acetamide
SMILESCC(=O)NCCC=Cc1cn[nH]c1C(F)(F)F
InChIInChI=1S/C10H12F3N3O/c1-7(17)14-5-3-2-4-8-6-15-16-9(8)10(11,12)13/h2,4,6H,3,5H2,1H3,(H,14,17)(H,15,16)
InChIKeyLLBRHNBJXHGPLC-UHFFFAOYSA-N
XLogP1.97
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.22
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]but-3-enyl]acetamide?
The IUPAC name of N-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]but-3-enyl]acetamide (CID 170488611) is N-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]but-3-enyl]acetamide.
What is the SMILES notation for N-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]but-3-enyl]acetamide?
The canonical SMILES for N-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]but-3-enyl]acetamide is CC(=O)NCCC=Cc1cn[nH]c1C(F)(F)F.
What is the InChIKey of N-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]but-3-enyl]acetamide?
The InChIKey is LLBRHNBJXHGPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O/c1-7(17)14-5-3-2-4-8-6-15-16-9(8)10(11,12)13/h2,4,6H,3,5H2,1H3,(H,14,17)(H,15,16).
What are the key properties of N-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]but-3-enyl]acetamide?
N-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]but-3-enyl]acetamide has a molecular weight of 247.22 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]but-3-enyl]acetamide is sourced from PubChem (CID 170488611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).