3-[3-[(E)-2-(furan-3-yl)ethenyl]pyrazole-1-carbonyl]benzonitrile

C17H11N3O2 — CID 44609244

IUPAC3-[3-[(E)-2-(furan-3-yl)ethenyl]pyrazole-1-carbonyl]benzonitrile
SMILESN#Cc1cccc(C(=O)n2ccc(/C=C/c3ccoc3)n2)c1
InChIInChI=1S/C17H11N3O2/c18-11-14-2-1-3-15(10-14)17(21)20-8-6-16(19-20)5-4-13-7-9-22-12-13/h1-10,12H/b5-4+
InChIKeyLVOFZXYKYGTEMU-SNAWJCMRSA-N
MW289.29 g/mol
LogP3.21
Rot. Bonds3

About 3-[3-[(E)-2-(furan-3-yl)ethenyl]pyrazole-1-carbonyl]benzonitrile

3-[3-[(E)-2-(furan-3-yl)ethenyl]pyrazole-1-carbonyl]benzonitrile (PubChem CID 44609244) has the molecular formula C17H11N3O2 and a molecular weight of 289.29 g/mol. Its IUPAC name is 3-[3-[(E)-2-(furan-3-yl)ethenyl]pyrazole-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-[3-[(E)-2-(furan-3-yl)ethenyl]pyrazole-1-carbonyl]benzonitrile
PubChem CID44609244
Molecular FormulaC17H11N3O2
Molecular Weight289.29 g/mol
Exact Mass289.09
IUPAC Name3-[3-[(E)-2-(furan-3-yl)ethenyl]pyrazole-1-carbonyl]benzonitrile
SMILESN#Cc1cccc(C(=O)n2ccc(/C=C/c3ccoc3)n2)c1
InChIInChI=1S/C17H11N3O2/c18-11-14-2-1-3-15(10-14)17(21)20-8-6-16(19-20)5-4-13-7-9-22-12-13/h1-10,12H/b5-4+
InChIKeyLVOFZXYKYGTEMU-SNAWJCMRSA-N
XLogP3.21
TPSA71.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(E)-2-(furan-3-yl)ethenyl]pyrazole-1-carbonyl]benzonitrile?
The IUPAC name of 3-[3-[(E)-2-(furan-3-yl)ethenyl]pyrazole-1-carbonyl]benzonitrile (CID 44609244) is 3-[3-[(E)-2-(furan-3-yl)ethenyl]pyrazole-1-carbonyl]benzonitrile.
What is the SMILES notation for 3-[3-[(E)-2-(furan-3-yl)ethenyl]pyrazole-1-carbonyl]benzonitrile?
The canonical SMILES for 3-[3-[(E)-2-(furan-3-yl)ethenyl]pyrazole-1-carbonyl]benzonitrile is N#Cc1cccc(C(=O)n2ccc(/C=C/c3ccoc3)n2)c1.
What is the InChIKey of 3-[3-[(E)-2-(furan-3-yl)ethenyl]pyrazole-1-carbonyl]benzonitrile?
The InChIKey is LVOFZXYKYGTEMU-SNAWJCMRSA-N. The full InChI is InChI=1S/C17H11N3O2/c18-11-14-2-1-3-15(10-14)17(21)20-8-6-16(19-20)5-4-13-7-9-22-12-13/h1-10,12H/b5-4+.
What are the key properties of 3-[3-[(E)-2-(furan-3-yl)ethenyl]pyrazole-1-carbonyl]benzonitrile?
3-[3-[(E)-2-(furan-3-yl)ethenyl]pyrazole-1-carbonyl]benzonitrile has a molecular weight of 289.29 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(E)-2-(furan-3-yl)ethenyl]pyrazole-1-carbonyl]benzonitrile is sourced from PubChem (CID 44609244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).