3-(1-benzylpyrazol-4-yl)-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]propanenitrile

C19H13F3N4O — CID 86981954

IUPAC3-(1-benzylpyrazol-4-yl)-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]propanenitrile
SMILESN#CC(C(=O)c1cnn(Cc2ccccc2)c1)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C19H13F3N4O/c20-19(21,22)15-6-7-17(24-10-15)16(8-23)18(27)14-9-25-26(12-14)11-13-4-2-1-3-5-13/h1-7,9-10,12,16H,11H2
InChIKeyGELDYIQHLBBMSA-UHFFFAOYSA-N
MW370.33 g/mol
LogP3.84
Rot. Bonds5

About 3-(1-benzylpyrazol-4-yl)-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]propanenitrile

3-(1-benzylpyrazol-4-yl)-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]propanenitrile (PubChem CID 86981954) has the molecular formula C19H13F3N4O and a molecular weight of 370.33 g/mol. Its IUPAC name is 3-(1-benzylpyrazol-4-yl)-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]propanenitrile.

Molecular Properties

Compound Name3-(1-benzylpyrazol-4-yl)-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]propanenitrile
PubChem CID86981954
Molecular FormulaC19H13F3N4O
Molecular Weight370.33 g/mol
Exact Mass370.10
IUPAC Name3-(1-benzylpyrazol-4-yl)-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]propanenitrile
SMILESN#CC(C(=O)c1cnn(Cc2ccccc2)c1)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C19H13F3N4O/c20-19(21,22)15-6-7-17(24-10-15)16(8-23)18(27)14-9-25-26(12-14)11-13-4-2-1-3-5-13/h1-7,9-10,12,16H,11H2
InChIKeyGELDYIQHLBBMSA-UHFFFAOYSA-N
XLogP3.84
TPSA71.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.33
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(1-benzylpyrazol-4-yl)-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzylpyrazol-4-yl)-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]propanenitrile?
The IUPAC name of 3-(1-benzylpyrazol-4-yl)-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]propanenitrile (CID 86981954) is 3-(1-benzylpyrazol-4-yl)-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]propanenitrile.
What is the SMILES notation for 3-(1-benzylpyrazol-4-yl)-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]propanenitrile?
The canonical SMILES for 3-(1-benzylpyrazol-4-yl)-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]propanenitrile is N#CC(C(=O)c1cnn(Cc2ccccc2)c1)c1ccc(C(F)(F)F)cn1.
What is the InChIKey of 3-(1-benzylpyrazol-4-yl)-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]propanenitrile?
The InChIKey is GELDYIQHLBBMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N4O/c20-19(21,22)15-6-7-17(24-10-15)16(8-23)18(27)14-9-25-26(12-14)11-13-4-2-1-3-5-13/h1-7,9-10,12,16H,11H2.
What are the key properties of 3-(1-benzylpyrazol-4-yl)-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]propanenitrile?
3-(1-benzylpyrazol-4-yl)-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]propanenitrile has a molecular weight of 370.33 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzylpyrazol-4-yl)-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]propanenitrile is sourced from PubChem (CID 86981954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).