4-ethynyl-1-[(2-fluorophenyl)methyl]pyrazole

C12H9FN2 — CID 122240593

IUPAC4-ethynyl-1-[(2-fluorophenyl)methyl]pyrazole
SMILESC#Cc1cnn(Cc2ccccc2F)c1
InChIInChI=1S/C12H9FN2/c1-2-10-7-14-15(8-10)9-11-5-3-4-6-12(11)13/h1,3-8H,9H2
InChIKeyXDUKSJZLYIKBMC-UHFFFAOYSA-N
MW200.22 g/mol
LogP2.05
Rot. Bonds2

About 4-ethynyl-1-[(2-fluorophenyl)methyl]pyrazole

4-ethynyl-1-[(2-fluorophenyl)methyl]pyrazole (PubChem CID 122240593) has the molecular formula C12H9FN2 and a molecular weight of 200.22 g/mol. Its IUPAC name is 4-ethynyl-1-[(2-fluorophenyl)methyl]pyrazole.

Molecular Properties

Compound Name4-ethynyl-1-[(2-fluorophenyl)methyl]pyrazole
PubChem CID122240593
Molecular FormulaC12H9FN2
Molecular Weight200.22 g/mol
Exact Mass200.07
IUPAC Name4-ethynyl-1-[(2-fluorophenyl)methyl]pyrazole
SMILESC#Cc1cnn(Cc2ccccc2F)c1
InChIInChI=1S/C12H9FN2/c1-2-10-7-14-15(8-10)9-11-5-3-4-6-12(11)13/h1,3-8H,9H2
InChIKeyXDUKSJZLYIKBMC-UHFFFAOYSA-N
XLogP2.05
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.22
LogP ≤ 52.05
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 4-ethynyl-1-[(2-fluorophenyl)methyl]pyrazole?
The IUPAC name of 4-ethynyl-1-[(2-fluorophenyl)methyl]pyrazole (CID 122240593) is 4-ethynyl-1-[(2-fluorophenyl)methyl]pyrazole.
What is the SMILES notation for 4-ethynyl-1-[(2-fluorophenyl)methyl]pyrazole?
The canonical SMILES for 4-ethynyl-1-[(2-fluorophenyl)methyl]pyrazole is C#Cc1cnn(Cc2ccccc2F)c1.
What is the InChIKey of 4-ethynyl-1-[(2-fluorophenyl)methyl]pyrazole?
The InChIKey is XDUKSJZLYIKBMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN2/c1-2-10-7-14-15(8-10)9-11-5-3-4-6-12(11)13/h1,3-8H,9H2.
What are the key properties of 4-ethynyl-1-[(2-fluorophenyl)methyl]pyrazole?
4-ethynyl-1-[(2-fluorophenyl)methyl]pyrazole has a molecular weight of 200.22 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-1-[(2-fluorophenyl)methyl]pyrazole is sourced from PubChem (CID 122240593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).