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

C34H22N6O3S — CID 157458852

IUPAC3-[3-[(E)-2-(furan-3-yl)ethenyl]pyrazole-1-carbonyl]benzonitrile;3-[3-[(E)-2-thiophen-3-ylethenyl]pyrazole-1-carbonyl]benzonitrile
SMILESN#Cc1cccc(C(=O)n2ccc(/C=C/c3ccoc3)n2)c1.N#Cc1cccc(C(=O)n2ccc(/C=C/c3ccsc3)n2)c1
InChIInChI=1S/C17H11N3O2.C17H11N3OS/c2*18-11-14-2-1-3-15(10-14)17(21)20-8-6-16(19-20)5-4-13-7-9-22-12-13/h2*1-10,12H/b2*5-4+
InChIKeyBTRLEVPNSKEFIY-FLYFVYFHSA-N
MW594.66 g/mol
LogP6.88
Rot. Bonds6

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

3-[3-[(E)-2-(furan-3-yl)ethenyl]pyrazole-1-carbonyl]benzonitrile;3-[3-[(E)-2-thiophen-3-ylethenyl]pyrazole-1-carbonyl]benzonitrile (PubChem CID 157458852) has the molecular formula C34H22N6O3S and a molecular weight of 594.66 g/mol. Its IUPAC name is 3-[3-[(E)-2-(furan-3-yl)ethenyl]pyrazole-1-carbonyl]benzonitrile;3-[3-[(E)-2-thiophen-3-ylethenyl]pyrazole-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-[3-[(E)-2-(furan-3-yl)ethenyl]pyrazole-1-carbonyl]benzonitrile;3-[3-[(E)-2-thiophen-3-ylethenyl]pyrazole-1-carbonyl]benzonitrile
PubChem CID157458852
Molecular FormulaC34H22N6O3S
Molecular Weight594.66 g/mol
Exact Mass594.15
IUPAC Name3-[3-[(E)-2-(furan-3-yl)ethenyl]pyrazole-1-carbonyl]benzonitrile;3-[3-[(E)-2-thiophen-3-ylethenyl]pyrazole-1-carbonyl]benzonitrile
SMILESN#Cc1cccc(C(=O)n2ccc(/C=C/c3ccoc3)n2)c1.N#Cc1cccc(C(=O)n2ccc(/C=C/c3ccsc3)n2)c1
InChIInChI=1S/C17H11N3O2.C17H11N3OS/c2*18-11-14-2-1-3-15(10-14)17(21)20-8-6-16(19-20)5-4-13-7-9-22-12-13/h2*1-10,12H/b2*5-4+
InChIKeyBTRLEVPNSKEFIY-FLYFVYFHSA-N
XLogP6.88
TPSA130.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.66
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

N-{(1Z)-3-[(furan-2-ylmethyl)amino]-3-oxo-1-[1-phenyl-3-(thiophen-2-yl)-1H-pyrazol-4-yl]prop-1-en-2-yl}benzamide
CID 5733807
1-(5-(furan-2-yl)-1'-phenyl-3'-(thiophen-2-yl)-3,4-dihydro-1'H,2H-[3,4'-bipyrazol]-2-yl)-2-methoxy-2-phenylethanone
CID 16331330
1-(5-(furan-2-yl)-1'-phenyl-3'-(thiophen-2-yl)-3,4-dihydro-1'H,2H-[3,4'-bipyrazol]-2-yl)ethanone
CID 16276875
1-[5-(Furan-2-yl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]propan-1-one
CID 16335917
[3-[(E)-2-(furan-2-yl)ethenyl]pyrazol-1-yl]-thiophen-3-ylmethanone
CID 42634093
3-[3-[(E)-2-(furan-3-yl)ethenyl]pyrazole-1-carbonyl]benzonitrile
CID 44609244
3-[3-[2-(Furan-3-yl)ethenyl]pyrazole-1-carbonyl]benzonitrile
CID 66979118
[3-[2-(Furan-2-yl)ethenyl]pyrazol-1-yl]-thiophen-3-ylmethanone
CID 70497392
1,5-Dimethylpyrazole;ethylbenzene;methoxymethylbenzene;2-methylfuran;2-methylthiophene;3-methylthiophene;toluene
CID 158813165
1,5-Dimethylpyrazole;ethane;ethylbenzene;methoxymethylbenzene;2-methylfuran;2-methylthiophene;3-methylthiophene;toluene
CID 160185606
cyclobutyl-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]methanone;2-cyclopentyl-1-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]ethanone;1-[3-[(E)-2-(furan-2-yl)ethenyl]pyrazol-1-yl]-2-(4-methoxyphenyl)ethanone;2-(4-methoxyphenyl)-1-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]ethanone;thiophen-2-yl-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]methanone;thiophen-3-yl-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]methanone
CID 160618536
3-[3-[(E)-2-(furan-3-yl)ethenyl]pyrazole-1-carbonyl]benzonitrile;3-[3-[(E)-2-(1H-pyrrol-2-yl)ethenyl]pyrazole-1-carbonyl]benzonitrile;3-[3-[(E)-2-(1H-pyrrol-3-yl)ethenyl]pyrazole-1-carbonyl]benzonitrile;3-[3-[(E)-2-thiophen-3-ylethenyl]pyrazole-1-carbonyl]benzonitrile
CID 161769423

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(E)-2-(furan-3-yl)ethenyl]pyrazole-1-carbonyl]benzonitrile;3-[3-[(E)-2-thiophen-3-ylethenyl]pyrazole-1-carbonyl]benzonitrile?
The IUPAC name of 3-[3-[(E)-2-(furan-3-yl)ethenyl]pyrazole-1-carbonyl]benzonitrile;3-[3-[(E)-2-thiophen-3-ylethenyl]pyrazole-1-carbonyl]benzonitrile (CID 157458852) is 3-[3-[(E)-2-(furan-3-yl)ethenyl]pyrazole-1-carbonyl]benzonitrile;3-[3-[(E)-2-thiophen-3-ylethenyl]pyrazole-1-carbonyl]benzonitrile.
What is the SMILES notation for 3-[3-[(E)-2-(furan-3-yl)ethenyl]pyrazole-1-carbonyl]benzonitrile;3-[3-[(E)-2-thiophen-3-ylethenyl]pyrazole-1-carbonyl]benzonitrile?
The canonical SMILES for 3-[3-[(E)-2-(furan-3-yl)ethenyl]pyrazole-1-carbonyl]benzonitrile;3-[3-[(E)-2-thiophen-3-ylethenyl]pyrazole-1-carbonyl]benzonitrile is N#Cc1cccc(C(=O)n2ccc(/C=C/c3ccoc3)n2)c1.N#Cc1cccc(C(=O)n2ccc(/C=C/c3ccsc3)n2)c1.
What is the InChIKey of 3-[3-[(E)-2-(furan-3-yl)ethenyl]pyrazole-1-carbonyl]benzonitrile;3-[3-[(E)-2-thiophen-3-ylethenyl]pyrazole-1-carbonyl]benzonitrile?
The InChIKey is BTRLEVPNSKEFIY-FLYFVYFHSA-N. The full InChI is InChI=1S/C17H11N3O2.C17H11N3OS/c2*18-11-14-2-1-3-15(10-14)17(21)20-8-6-16(19-20)5-4-13-7-9-22-12-13/h2*1-10,12H/b2*5-4+.
What are the key properties of 3-[3-[(E)-2-(furan-3-yl)ethenyl]pyrazole-1-carbonyl]benzonitrile;3-[3-[(E)-2-thiophen-3-ylethenyl]pyrazole-1-carbonyl]benzonitrile?
3-[3-[(E)-2-(furan-3-yl)ethenyl]pyrazole-1-carbonyl]benzonitrile;3-[3-[(E)-2-thiophen-3-ylethenyl]pyrazole-1-carbonyl]benzonitrile has a molecular weight of 594.66 g/mol, XLogP of 6.88, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(E)-2-(furan-3-yl)ethenyl]pyrazole-1-carbonyl]benzonitrile;3-[3-[(E)-2-thiophen-3-ylethenyl]pyrazole-1-carbonyl]benzonitrile is sourced from PubChem (CID 157458852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).