3-[5-(3,5-difluorophenyl)-3-formyl-4-methylpyrazol-1-yl]propanenitrile

C14H11F2N3O — CID 87539518

IUPAC3-[5-(3,5-difluorophenyl)-3-formyl-4-methylpyrazol-1-yl]propanenitrile
SMILESCc1c(C=O)nn(CCC#N)c1-c1cc(F)cc(F)c1
InChIInChI=1S/C14H11F2N3O/c1-9-13(8-20)18-19(4-2-3-17)14(9)10-5-11(15)7-12(16)6-10/h5-8H,2,4H2,1H3
InChIKeyXXBFRRQLFFDOTH-UHFFFAOYSA-N
MW275.26 g/mol
LogP2.86
Rot. Bonds4

About 3-[5-(3,5-difluorophenyl)-3-formyl-4-methylpyrazol-1-yl]propanenitrile

3-[5-(3,5-difluorophenyl)-3-formyl-4-methylpyrazol-1-yl]propanenitrile (PubChem CID 87539518) has the molecular formula C14H11F2N3O and a molecular weight of 275.26 g/mol. Its IUPAC name is 3-[5-(3,5-difluorophenyl)-3-formyl-4-methylpyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[5-(3,5-difluorophenyl)-3-formyl-4-methylpyrazol-1-yl]propanenitrile
PubChem CID87539518
Molecular FormulaC14H11F2N3O
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Name3-[5-(3,5-difluorophenyl)-3-formyl-4-methylpyrazol-1-yl]propanenitrile
SMILESCc1c(C=O)nn(CCC#N)c1-c1cc(F)cc(F)c1
InChIInChI=1S/C14H11F2N3O/c1-9-13(8-20)18-19(4-2-3-17)14(9)10-5-11(15)7-12(16)6-10/h5-8H,2,4H2,1H3
InChIKeyXXBFRRQLFFDOTH-UHFFFAOYSA-N
XLogP2.86
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(3,5-difluorophenyl)-3-formyl-4-methylpyrazol-1-yl]propanenitrile?
The IUPAC name of 3-[5-(3,5-difluorophenyl)-3-formyl-4-methylpyrazol-1-yl]propanenitrile (CID 87539518) is 3-[5-(3,5-difluorophenyl)-3-formyl-4-methylpyrazol-1-yl]propanenitrile.
What is the SMILES notation for 3-[5-(3,5-difluorophenyl)-3-formyl-4-methylpyrazol-1-yl]propanenitrile?
The canonical SMILES for 3-[5-(3,5-difluorophenyl)-3-formyl-4-methylpyrazol-1-yl]propanenitrile is Cc1c(C=O)nn(CCC#N)c1-c1cc(F)cc(F)c1.
What is the InChIKey of 3-[5-(3,5-difluorophenyl)-3-formyl-4-methylpyrazol-1-yl]propanenitrile?
The InChIKey is XXBFRRQLFFDOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2N3O/c1-9-13(8-20)18-19(4-2-3-17)14(9)10-5-11(15)7-12(16)6-10/h5-8H,2,4H2,1H3.
What are the key properties of 3-[5-(3,5-difluorophenyl)-3-formyl-4-methylpyrazol-1-yl]propanenitrile?
3-[5-(3,5-difluorophenyl)-3-formyl-4-methylpyrazol-1-yl]propanenitrile has a molecular weight of 275.26 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3,5-difluorophenyl)-3-formyl-4-methylpyrazol-1-yl]propanenitrile is sourced from PubChem (CID 87539518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).