N-[4-(2-phenylethynyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]acetamide

C14H10F3N3O — CID 86717286

IUPACN-[4-(2-phenylethynyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]acetamide
SMILESCC(=O)Nc1n[nH]c(C(F)(F)F)c1C#Cc1ccccc1
InChIInChI=1S/C14H10F3N3O/c1-9(21)18-13-11(12(19-20-13)14(15,16)17)8-7-10-5-3-2-4-6-10/h2-6H,1H3,(H2,18,19,20,21)
InChIKeyJAWSWHXRNZRQMQ-UHFFFAOYSA-N
MW293.25 g/mol
LogP2.79
Rot. Bonds1

About N-[4-(2-phenylethynyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]acetamide

N-[4-(2-phenylethynyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]acetamide (PubChem CID 86717286) has the molecular formula C14H10F3N3O and a molecular weight of 293.25 g/mol. Its IUPAC name is N-[4-(2-phenylethynyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]acetamide.

Molecular Properties

Compound NameN-[4-(2-phenylethynyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]acetamide
PubChem CID86717286
Molecular FormulaC14H10F3N3O
Molecular Weight293.25 g/mol
Exact Mass293.08
IUPAC NameN-[4-(2-phenylethynyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]acetamide
SMILESCC(=O)Nc1n[nH]c(C(F)(F)F)c1C#Cc1ccccc1
InChIInChI=1S/C14H10F3N3O/c1-9(21)18-13-11(12(19-20-13)14(15,16)17)8-7-10-5-3-2-4-6-10/h2-6H,1H3,(H2,18,19,20,21)
InChIKeyJAWSWHXRNZRQMQ-UHFFFAOYSA-N
XLogP2.79
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.25
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-phenylethynyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]acetamide?
The IUPAC name of N-[4-(2-phenylethynyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]acetamide (CID 86717286) is N-[4-(2-phenylethynyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]acetamide.
What is the SMILES notation for N-[4-(2-phenylethynyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]acetamide?
The canonical SMILES for N-[4-(2-phenylethynyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]acetamide is CC(=O)Nc1n[nH]c(C(F)(F)F)c1C#Cc1ccccc1.
What is the InChIKey of N-[4-(2-phenylethynyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]acetamide?
The InChIKey is JAWSWHXRNZRQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N3O/c1-9(21)18-13-11(12(19-20-13)14(15,16)17)8-7-10-5-3-2-4-6-10/h2-6H,1H3,(H2,18,19,20,21).
What are the key properties of N-[4-(2-phenylethynyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]acetamide?
N-[4-(2-phenylethynyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]acetamide has a molecular weight of 293.25 g/mol, XLogP of 2.79, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-phenylethynyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]acetamide is sourced from PubChem (CID 86717286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).