2-fluoro-4-(2-pyrazol-1-ylethoxy)benzonitrile

C12H10FN3O — CID 78952606

IUPAC2-fluoro-4-(2-pyrazol-1-ylethoxy)benzonitrile
SMILESN#Cc1ccc(OCCn2cccn2)cc1F
InChIInChI=1S/C12H10FN3O/c13-12-8-11(3-2-10(12)9-14)17-7-6-16-5-1-4-15-16/h1-5,8H,6-7H2
InChIKeySLKSIKRHVSUUIF-UHFFFAOYSA-N
MW231.23 g/mol
LogP1.97
Rot. Bonds4

About 2-fluoro-4-(2-pyrazol-1-ylethoxy)benzonitrile

2-fluoro-4-(2-pyrazol-1-ylethoxy)benzonitrile (PubChem CID 78952606) has the molecular formula C12H10FN3O and a molecular weight of 231.23 g/mol. Its IUPAC name is 2-fluoro-4-(2-pyrazol-1-ylethoxy)benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-(2-pyrazol-1-ylethoxy)benzonitrile
PubChem CID78952606
Molecular FormulaC12H10FN3O
Molecular Weight231.23 g/mol
Exact Mass231.08
IUPAC Name2-fluoro-4-(2-pyrazol-1-ylethoxy)benzonitrile
SMILESN#Cc1ccc(OCCn2cccn2)cc1F
InChIInChI=1S/C12H10FN3O/c13-12-8-11(3-2-10(12)9-14)17-7-6-16-5-1-4-15-16/h1-5,8H,6-7H2
InChIKeySLKSIKRHVSUUIF-UHFFFAOYSA-N
XLogP1.97
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.23
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(2-pyrazol-1-ylethoxy)benzonitrile?
The IUPAC name of 2-fluoro-4-(2-pyrazol-1-ylethoxy)benzonitrile (CID 78952606) is 2-fluoro-4-(2-pyrazol-1-ylethoxy)benzonitrile.
What is the SMILES notation for 2-fluoro-4-(2-pyrazol-1-ylethoxy)benzonitrile?
The canonical SMILES for 2-fluoro-4-(2-pyrazol-1-ylethoxy)benzonitrile is N#Cc1ccc(OCCn2cccn2)cc1F.
What is the InChIKey of 2-fluoro-4-(2-pyrazol-1-ylethoxy)benzonitrile?
The InChIKey is SLKSIKRHVSUUIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN3O/c13-12-8-11(3-2-10(12)9-14)17-7-6-16-5-1-4-15-16/h1-5,8H,6-7H2.
What are the key properties of 2-fluoro-4-(2-pyrazol-1-ylethoxy)benzonitrile?
2-fluoro-4-(2-pyrazol-1-ylethoxy)benzonitrile has a molecular weight of 231.23 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(2-pyrazol-1-ylethoxy)benzonitrile is sourced from PubChem (CID 78952606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).