2-(2,4-difluorophenyl)-3-(1,3-dimethylpyrazol-4-yl)-3-oxopropanenitrile

C14H11F2N3O — CID 102801635

IUPAC2-(2,4-difluorophenyl)-3-(1,3-dimethylpyrazol-4-yl)-3-oxopropanenitrile
SMILESCc1nn(C)cc1C(=O)C(C#N)c1ccc(F)cc1F
InChIInChI=1S/C14H11F2N3O/c1-8-12(7-19(2)18-8)14(20)11(6-17)10-4-3-9(15)5-13(10)16/h3-5,7,11H,1-2H3
InChIKeyBHLUPYWPRCEDIF-UHFFFAOYSA-N
MW275.26 g/mol
LogP2.50
Rot. Bonds3

About 2-(2,4-difluorophenyl)-3-(1,3-dimethylpyrazol-4-yl)-3-oxopropanenitrile

2-(2,4-difluorophenyl)-3-(1,3-dimethylpyrazol-4-yl)-3-oxopropanenitrile (PubChem CID 102801635) has the molecular formula C14H11F2N3O and a molecular weight of 275.26 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-3-(1,3-dimethylpyrazol-4-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-3-(1,3-dimethylpyrazol-4-yl)-3-oxopropanenitrile
PubChem CID102801635
Molecular FormulaC14H11F2N3O
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Name2-(2,4-difluorophenyl)-3-(1,3-dimethylpyrazol-4-yl)-3-oxopropanenitrile
SMILESCc1nn(C)cc1C(=O)C(C#N)c1ccc(F)cc1F
InChIInChI=1S/C14H11F2N3O/c1-8-12(7-19(2)18-8)14(20)11(6-17)10-4-3-9(15)5-13(10)16/h3-5,7,11H,1-2H3
InChIKeyBHLUPYWPRCEDIF-UHFFFAOYSA-N
XLogP2.50
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,3-dimethylpyrazol-4-yl)-2-(2-methylphenyl)-3-oxopropanenitrile
CID 102801609
2-(2,4-difluorophenyl)-3-(2,5-dimethylphenyl)-3-oxopropanenitrile
CID 64561068
3-(1,3-dimethylpyrazol-4-yl)-3-oxo-2-thiophen-2-ylpropanenitrile
CID 102801630
3-(1,3-dimethylpyrazol-4-yl)-2-(4-ethoxyphenyl)-3-oxopropanenitrile
CID 102801620
2-(2,4-difluorophenyl)-3-(4-fluorophenyl)-3-oxopropanenitrile
CID 64560102
2-(2,4-difluorophenyl)-3-(4-fluoro-3-methylphenyl)-3-oxopropanenitrile
CID 64560875
2-(2,4-difluorophenyl)-3-(3-methylphenyl)-3-oxopropanenitrile
CID 64559333
3-(2,3-dichlorophenyl)-2-(2,4-difluorophenyl)-3-oxopropanenitrile
CID 64560290
2-(2,4-difluorophenyl)-3-(furan-3-yl)-3-oxopropanenitrile
CID 64561063
3-(2,6-dichlorophenyl)-2-(2,4-difluorophenyl)-3-oxopropanenitrile
CID 64559524
2-(2,4-difluorophenyl)-3-oxononanenitrile
CID 114752877
N-(4-fluorophenyl)-1,3-dimethylpyrazole-4-carboxamide
CID 45285306

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-3-(1,3-dimethylpyrazol-4-yl)-3-oxopropanenitrile?
The IUPAC name of 2-(2,4-difluorophenyl)-3-(1,3-dimethylpyrazol-4-yl)-3-oxopropanenitrile (CID 102801635) is 2-(2,4-difluorophenyl)-3-(1,3-dimethylpyrazol-4-yl)-3-oxopropanenitrile.
What is the SMILES notation for 2-(2,4-difluorophenyl)-3-(1,3-dimethylpyrazol-4-yl)-3-oxopropanenitrile?
The canonical SMILES for 2-(2,4-difluorophenyl)-3-(1,3-dimethylpyrazol-4-yl)-3-oxopropanenitrile is Cc1nn(C)cc1C(=O)C(C#N)c1ccc(F)cc1F.
What is the InChIKey of 2-(2,4-difluorophenyl)-3-(1,3-dimethylpyrazol-4-yl)-3-oxopropanenitrile?
The InChIKey is BHLUPYWPRCEDIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2N3O/c1-8-12(7-19(2)18-8)14(20)11(6-17)10-4-3-9(15)5-13(10)16/h3-5,7,11H,1-2H3.
What are the key properties of 2-(2,4-difluorophenyl)-3-(1,3-dimethylpyrazol-4-yl)-3-oxopropanenitrile?
2-(2,4-difluorophenyl)-3-(1,3-dimethylpyrazol-4-yl)-3-oxopropanenitrile has a molecular weight of 275.26 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-3-(1,3-dimethylpyrazol-4-yl)-3-oxopropanenitrile is sourced from PubChem (CID 102801635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).