4-ethynyl-5-(trifluoromethyl)-1H-pyrazole

C6H3F3N2 — CID 123320887

IUPAC4-ethynyl-5-(trifluoromethyl)-1H-pyrazole
SMILESC#Cc1cn[nH]c1C(F)(F)F
InChIInChI=1S/C6H3F3N2/c1-2-4-3-10-11-5(4)6(7,8)9/h1,3H,(H,10,11)
InChIKeyTVZAXQZMKLZKGQ-UHFFFAOYSA-N
MW160.10 g/mol
LogP1.41
Rot. Bonds

About 4-ethynyl-5-(trifluoromethyl)-1H-pyrazole

4-ethynyl-5-(trifluoromethyl)-1H-pyrazole (PubChem CID 123320887) has the molecular formula C6H3F3N2 and a molecular weight of 160.10 g/mol. Its IUPAC name is 4-ethynyl-5-(trifluoromethyl)-1H-pyrazole.

Molecular Properties

Compound Name4-ethynyl-5-(trifluoromethyl)-1H-pyrazole
PubChem CID123320887
Molecular FormulaC6H3F3N2
Molecular Weight160.10 g/mol
Exact Mass160.02
IUPAC Name4-ethynyl-5-(trifluoromethyl)-1H-pyrazole
SMILESC#Cc1cn[nH]c1C(F)(F)F
InChIInChI=1S/C6H3F3N2/c1-2-4-3-10-11-5(4)6(7,8)9/h1,3H,(H,10,11)
InChIKeyTVZAXQZMKLZKGQ-UHFFFAOYSA-N
XLogP1.41
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.10
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-3-(trifluoromethyl)-1H-pyrazole
CID 2795925
3-ethynyl-4-methyl-1H-pyrazole
CID 89053312
4-iodo-3-(trifluoromethyl)-1H-pyrazole
CID 16069792
4-(chloromethyl)-5-(trifluoromethyl)-1H-pyrazole
CID 66436831
4-ethynyl-5-methyl-1H-pyrazole
CID 89724935
3,4-Bis(trifluoromethyl)-1H-pyrazole
CID 18006160
3-(trifluoromethyl)-1H-pyrazole-4-carbonitrile
CID 1483378
3-methyl-4-(trifluoromethyl)-1H-pyrazole
CID 59018939
3-(Difluoromethyl)-4-methyl-1H-pyrazole
CID 50896733
3-(Difluoromethyl)-4-iodo-1H-pyrazole
CID 60136603
4-(bromomethyl)-3-(trifluoromethyl)-1H-pyrazole
CID 66437045
4-(Aminomethyl)-3-(trifluoromethyl)pyrazole
CID 66439839

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-5-(trifluoromethyl)-1H-pyrazole?
The IUPAC name of 4-ethynyl-5-(trifluoromethyl)-1H-pyrazole (CID 123320887) is 4-ethynyl-5-(trifluoromethyl)-1H-pyrazole.
What is the SMILES notation for 4-ethynyl-5-(trifluoromethyl)-1H-pyrazole?
The canonical SMILES for 4-ethynyl-5-(trifluoromethyl)-1H-pyrazole is C#Cc1cn[nH]c1C(F)(F)F.
What is the InChIKey of 4-ethynyl-5-(trifluoromethyl)-1H-pyrazole?
The InChIKey is TVZAXQZMKLZKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3F3N2/c1-2-4-3-10-11-5(4)6(7,8)9/h1,3H,(H,10,11).
What are the key properties of 4-ethynyl-5-(trifluoromethyl)-1H-pyrazole?
4-ethynyl-5-(trifluoromethyl)-1H-pyrazole has a molecular weight of 160.10 g/mol, XLogP of 1.41, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-5-(trifluoromethyl)-1H-pyrazole is sourced from PubChem (CID 123320887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).