3-[2-[2-(4-fluorophenyl)acetyl]-3,4-dihydropyrazol-5-yl]benzonitrile

C18H14FN3O — CID 66865938

IUPAC3-[2-[2-(4-fluorophenyl)acetyl]-3,4-dihydropyrazol-5-yl]benzonitrile
SMILESN#Cc1cccc(C2=NN(C(=O)Cc3ccc(F)cc3)CC2)c1
InChIInChI=1S/C18H14FN3O/c19-16-6-4-13(5-7-16)11-18(23)22-9-8-17(21-22)15-3-1-2-14(10-15)12-20/h1-7,10H,8-9,11H2
InChIKeySGMOHHRTRKJNNG-UHFFFAOYSA-N
MW307.33 g/mol
LogP2.88
Rot. Bonds3

About 3-[2-[2-(4-fluorophenyl)acetyl]-3,4-dihydropyrazol-5-yl]benzonitrile

3-[2-[2-(4-fluorophenyl)acetyl]-3,4-dihydropyrazol-5-yl]benzonitrile (PubChem CID 66865938) has the molecular formula C18H14FN3O and a molecular weight of 307.33 g/mol. Its IUPAC name is 3-[2-[2-(4-fluorophenyl)acetyl]-3,4-dihydropyrazol-5-yl]benzonitrile.

Molecular Properties

Compound Name3-[2-[2-(4-fluorophenyl)acetyl]-3,4-dihydropyrazol-5-yl]benzonitrile
PubChem CID66865938
Molecular FormulaC18H14FN3O
Molecular Weight307.33 g/mol
Exact Mass307.11
IUPAC Name3-[2-[2-(4-fluorophenyl)acetyl]-3,4-dihydropyrazol-5-yl]benzonitrile
SMILESN#Cc1cccc(C2=NN(C(=O)Cc3ccc(F)cc3)CC2)c1
InChIInChI=1S/C18H14FN3O/c19-16-6-4-13(5-7-16)11-18(23)22-9-8-17(21-22)15-3-1-2-14(10-15)12-20/h1-7,10H,8-9,11H2
InChIKeySGMOHHRTRKJNNG-UHFFFAOYSA-N
XLogP2.88
TPSA56.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(4-fluorophenyl)acetyl]-3,4-dihydropyrazol-5-yl]benzonitrile?
The IUPAC name of 3-[2-[2-(4-fluorophenyl)acetyl]-3,4-dihydropyrazol-5-yl]benzonitrile (CID 66865938) is 3-[2-[2-(4-fluorophenyl)acetyl]-3,4-dihydropyrazol-5-yl]benzonitrile.
What is the SMILES notation for 3-[2-[2-(4-fluorophenyl)acetyl]-3,4-dihydropyrazol-5-yl]benzonitrile?
The canonical SMILES for 3-[2-[2-(4-fluorophenyl)acetyl]-3,4-dihydropyrazol-5-yl]benzonitrile is N#Cc1cccc(C2=NN(C(=O)Cc3ccc(F)cc3)CC2)c1.
What is the InChIKey of 3-[2-[2-(4-fluorophenyl)acetyl]-3,4-dihydropyrazol-5-yl]benzonitrile?
The InChIKey is SGMOHHRTRKJNNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN3O/c19-16-6-4-13(5-7-16)11-18(23)22-9-8-17(21-22)15-3-1-2-14(10-15)12-20/h1-7,10H,8-9,11H2.
What are the key properties of 3-[2-[2-(4-fluorophenyl)acetyl]-3,4-dihydropyrazol-5-yl]benzonitrile?
3-[2-[2-(4-fluorophenyl)acetyl]-3,4-dihydropyrazol-5-yl]benzonitrile has a molecular weight of 307.33 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(4-fluorophenyl)acetyl]-3,4-dihydropyrazol-5-yl]benzonitrile is sourced from PubChem (CID 66865938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).