2-[1-(2-fluoroethyl)-3-phenylpyrazol-4-yl]acetonitrile

C13H12FN3 — CID 121213709

IUPAC2-[1-(2-fluoroethyl)-3-phenylpyrazol-4-yl]acetonitrile
SMILESN#CCc1cn(CCF)nc1-c1ccccc1
InChIInChI=1S/C13H12FN3/c14-7-9-17-10-12(6-8-15)13(16-17)11-4-2-1-3-5-11/h1-5,10H,6-7,9H2
InChIKeyKXYJNZVCOYWMFZ-UHFFFAOYSA-N
MW229.26 g/mol
LogP2.59
Rot. Bonds4

About 2-[1-(2-fluoroethyl)-3-phenylpyrazol-4-yl]acetonitrile

2-[1-(2-fluoroethyl)-3-phenylpyrazol-4-yl]acetonitrile (PubChem CID 121213709) has the molecular formula C13H12FN3 and a molecular weight of 229.26 g/mol. Its IUPAC name is 2-[1-(2-fluoroethyl)-3-phenylpyrazol-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(2-fluoroethyl)-3-phenylpyrazol-4-yl]acetonitrile
PubChem CID121213709
Molecular FormulaC13H12FN3
Molecular Weight229.26 g/mol
Exact Mass229.10
IUPAC Name2-[1-(2-fluoroethyl)-3-phenylpyrazol-4-yl]acetonitrile
SMILESN#CCc1cn(CCF)nc1-c1ccccc1
InChIInChI=1S/C13H12FN3/c14-7-9-17-10-12(6-8-15)13(16-17)11-4-2-1-3-5-11/h1-5,10H,6-7,9H2
InChIKeyKXYJNZVCOYWMFZ-UHFFFAOYSA-N
XLogP2.59
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-fluoroethyl)-3-phenylpyrazol-4-yl]acetonitrile?
The IUPAC name of 2-[1-(2-fluoroethyl)-3-phenylpyrazol-4-yl]acetonitrile (CID 121213709) is 2-[1-(2-fluoroethyl)-3-phenylpyrazol-4-yl]acetonitrile.
What is the SMILES notation for 2-[1-(2-fluoroethyl)-3-phenylpyrazol-4-yl]acetonitrile?
The canonical SMILES for 2-[1-(2-fluoroethyl)-3-phenylpyrazol-4-yl]acetonitrile is N#CCc1cn(CCF)nc1-c1ccccc1.
What is the InChIKey of 2-[1-(2-fluoroethyl)-3-phenylpyrazol-4-yl]acetonitrile?
The InChIKey is KXYJNZVCOYWMFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3/c14-7-9-17-10-12(6-8-15)13(16-17)11-4-2-1-3-5-11/h1-5,10H,6-7,9H2.
What are the key properties of 2-[1-(2-fluoroethyl)-3-phenylpyrazol-4-yl]acetonitrile?
2-[1-(2-fluoroethyl)-3-phenylpyrazol-4-yl]acetonitrile has a molecular weight of 229.26 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-fluoroethyl)-3-phenylpyrazol-4-yl]acetonitrile is sourced from PubChem (CID 121213709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).