1-(difluoromethyl)-4-ethynylpyrazole

C6H4F2N2 — CID 86706332

IUPAC1-(difluoromethyl)-4-ethynylpyrazole
SMILESC#Cc1cnn(C(F)F)c1
InChIInChI=1S/C6H4F2N2/c1-2-5-3-9-10(4-5)6(7)8/h1,3-4,6H
InChIKeyYBGLDCDLIRGZOE-UHFFFAOYSA-N
MW142.11 g/mol
LogP1.26
Rot. Bonds1

About 1-(difluoromethyl)-4-ethynylpyrazole

1-(difluoromethyl)-4-ethynylpyrazole (PubChem CID 86706332) has the molecular formula C6H4F2N2 and a molecular weight of 142.11 g/mol. Its IUPAC name is 1-(difluoromethyl)-4-ethynylpyrazole.

Molecular Properties

Compound Name1-(difluoromethyl)-4-ethynylpyrazole
PubChem CID86706332
Molecular FormulaC6H4F2N2
Molecular Weight142.11 g/mol
Exact Mass142.03
IUPAC Name1-(difluoromethyl)-4-ethynylpyrazole
SMILESC#Cc1cnn(C(F)F)c1
InChIInChI=1S/C6H4F2N2/c1-2-5-3-9-10(4-5)6(7)8/h1,3-4,6H
InChIKeyYBGLDCDLIRGZOE-UHFFFAOYSA-N
XLogP1.26
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.11
LogP ≤ 51.26
H-Bond Donors ≤ 50
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 1-(difluoromethyl)-4-ethynylpyrazole?
The IUPAC name of 1-(difluoromethyl)-4-ethynylpyrazole (CID 86706332) is 1-(difluoromethyl)-4-ethynylpyrazole.
What is the SMILES notation for 1-(difluoromethyl)-4-ethynylpyrazole?
The canonical SMILES for 1-(difluoromethyl)-4-ethynylpyrazole is C#Cc1cnn(C(F)F)c1.
What is the InChIKey of 1-(difluoromethyl)-4-ethynylpyrazole?
The InChIKey is YBGLDCDLIRGZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F2N2/c1-2-5-3-9-10(4-5)6(7)8/h1,3-4,6H.
What are the key properties of 1-(difluoromethyl)-4-ethynylpyrazole?
1-(difluoromethyl)-4-ethynylpyrazole has a molecular weight of 142.11 g/mol, XLogP of 1.26, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-4-ethynylpyrazole is sourced from PubChem (CID 86706332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).