1-(2,2-difluoroethyl)-4-ethynylpyrazole

C7H6F2N2 — CID 122165682

IUPAC1-(2,2-difluoroethyl)-4-ethynylpyrazole
SMILESC#Cc1cnn(CC(F)F)c1
InChIInChI=1S/C7H6F2N2/c1-2-6-3-10-11(4-6)5-7(8)9/h1,3-4,7H,5H2
InChIKeyPYGXXQOBZUZYHQ-UHFFFAOYSA-N
MW156.13 g/mol
LogP1.13
Rot. Bonds2

About 1-(2,2-difluoroethyl)-4-ethynylpyrazole

1-(2,2-difluoroethyl)-4-ethynylpyrazole (PubChem CID 122165682) has the molecular formula C7H6F2N2 and a molecular weight of 156.13 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-4-ethynylpyrazole.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-4-ethynylpyrazole
PubChem CID122165682
Molecular FormulaC7H6F2N2
Molecular Weight156.13 g/mol
Exact Mass156.05
IUPAC Name1-(2,2-difluoroethyl)-4-ethynylpyrazole
SMILESC#Cc1cnn(CC(F)F)c1
InChIInChI=1S/C7H6F2N2/c1-2-6-3-10-11(4-6)5-7(8)9/h1,3-4,7H,5H2
InChIKeyPYGXXQOBZUZYHQ-UHFFFAOYSA-N
XLogP1.13
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.13
LogP ≤ 51.13
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-(2,2-difluoroethyl)-4-ethynylpyrazole?
The IUPAC name of 1-(2,2-difluoroethyl)-4-ethynylpyrazole (CID 122165682) is 1-(2,2-difluoroethyl)-4-ethynylpyrazole.
What is the SMILES notation for 1-(2,2-difluoroethyl)-4-ethynylpyrazole?
The canonical SMILES for 1-(2,2-difluoroethyl)-4-ethynylpyrazole is C#Cc1cnn(CC(F)F)c1.
What is the InChIKey of 1-(2,2-difluoroethyl)-4-ethynylpyrazole?
The InChIKey is PYGXXQOBZUZYHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F2N2/c1-2-6-3-10-11(4-6)5-7(8)9/h1,3-4,7H,5H2.
What are the key properties of 1-(2,2-difluoroethyl)-4-ethynylpyrazole?
1-(2,2-difluoroethyl)-4-ethynylpyrazole has a molecular weight of 156.13 g/mol, XLogP of 1.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-4-ethynylpyrazole is sourced from PubChem (CID 122165682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).