5-[(E)-2-(2,3-dihydrofuran-5-yl)ethenyl]-1H-pyrazole;5-[(E)-2-(2,3-dihydrothiophen-5-yl)ethenyl]-1H-pyrazole;5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1H-pyrazole;2-[(E)-2-(1H-pyrazol-5-yl)ethenyl]-1H-indole

C40H38N10O4S — CID 157225242

IUPAC5-[(E)-2-(2,3-dihydrofuran-5-yl)ethenyl]-1H-pyrazole;5-[(E)-2-(2,3-dihydrothiophen-5-yl)ethenyl]-1H-pyrazole;5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1H-pyrazole;2-[(E)-2-(1H-pyrazol-5-yl)ethenyl]-1H-indole
SMILESC(=C/c1cc2ccccc2[nH]1)\c1ccn[nH]1.C1=C(/C=C/c2ccn[nH]2)OCC1.C1=C(/C=C/c2ccn[nH]2)SCC1.O=[N+]([O-])c1ccc(/C=C/c2ccn[nH]2)o1
InChIInChI=1S/C13H11N3.C9H7N3O3.C9H10N2O.C9H10N2S/c1-2-4-13-10(3-1)9-12(15-13)6-5-11-7-8-14-16-11;13-12(14)9-4-3-8(15-9)2-1-7-5-6-10-11-7;2*1-2-9(12-7-1)4-3-8-5-6-10-11-8/h1-9,15H,(H,14,16);1-6H,(H,10,11);2*2-6H,1,7H2,(H,10,11)/b6-5+;2-1+;2*4-3+
InChIKeyATLPUQBBPFZSKX-IWIWGREVSA-N
MW754.88 g/mol
LogP9.31
Rot. Bonds9

About 5-[(E)-2-(2,3-dihydrofuran-5-yl)ethenyl]-1H-pyrazole;5-[(E)-2-(2,3-dihydrothiophen-5-yl)ethenyl]-1H-pyrazole;5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1H-pyrazole;2-[(E)-2-(1H-pyrazol-5-yl)ethenyl]-1H-indole

5-[(E)-2-(2,3-dihydrofuran-5-yl)ethenyl]-1H-pyrazole;5-[(E)-2-(2,3-dihydrothiophen-5-yl)ethenyl]-1H-pyrazole;5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1H-pyrazole;2-[(E)-2-(1H-pyrazol-5-yl)ethenyl]-1H-indole (PubChem CID 157225242) has the molecular formula C40H38N10O4S and a molecular weight of 754.88 g/mol. Its IUPAC name is 5-[(E)-2-(2,3-dihydrofuran-5-yl)ethenyl]-1H-pyrazole;5-[(E)-2-(2,3-dihydrothiophen-5-yl)ethenyl]-1H-pyrazole;5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1H-pyrazole;2-[(E)-2-(1H-pyrazol-5-yl)ethenyl]-1H-indole.

Molecular Properties

Compound Name5-[(E)-2-(2,3-dihydrofuran-5-yl)ethenyl]-1H-pyrazole;5-[(E)-2-(2,3-dihydrothiophen-5-yl)ethenyl]-1H-pyrazole;5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1H-pyrazole;2-[(E)-2-(1H-pyrazol-5-yl)ethenyl]-1H-indole
PubChem CID157225242
Molecular FormulaC40H38N10O4S
Molecular Weight754.88 g/mol
Exact Mass754.28
IUPAC Name5-[(E)-2-(2,3-dihydrofuran-5-yl)ethenyl]-1H-pyrazole;5-[(E)-2-(2,3-dihydrothiophen-5-yl)ethenyl]-1H-pyrazole;5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1H-pyrazole;2-[(E)-2-(1H-pyrazol-5-yl)ethenyl]-1H-indole
SMILESC(=C/c1cc2ccccc2[nH]1)\c1ccn[nH]1.C1=C(/C=C/c2ccn[nH]2)OCC1.C1=C(/C=C/c2ccn[nH]2)SCC1.O=[N+]([O-])c1ccc(/C=C/c2ccn[nH]2)o1
InChIInChI=1S/C13H11N3.C9H7N3O3.C9H10N2O.C9H10N2S/c1-2-4-13-10(3-1)9-12(15-13)6-5-11-7-8-14-16-11;13-12(14)9-4-3-8(15-9)2-1-7-5-6-10-11-7;2*1-2-9(12-7-1)4-3-8-5-6-10-11-8/h1-9,15H,(H,14,16);1-6H,(H,10,11);2*2-6H,1,7H2,(H,10,11)/b6-5+;2-1+;2*4-3+
InChIKeyATLPUQBBPFZSKX-IWIWGREVSA-N
XLogP9.31
TPSA196.02 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.88
LogP ≤ 59.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[(E)-2-(furan-2-yl)ethenyl]-1H-pyrazole;5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1H-pyrazole;2-[(E)-2-(1H-pyrazol-5-yl)ethenyl]-1H-indole;5-[(E)-2-(1H-pyrrol-2-yl)ethenyl]-1H-pyrazole;5-[(E)-2-(1H-pyrrol-3-yl)ethenyl]-1H-pyrazole;5-[(E)-2-thiophen-2-ylethenyl]-1H-pyrazole;5-[(E)-2-thiophen-3-ylethenyl]-1H-pyrazole
CID 157430747
5-[(E)-2-cyclopenta-1,4-dien-1-ylethenyl]-1H-pyrazole;5-[(E)-2-(furan-2-yl)ethenyl]-1H-pyrazole;5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1H-pyrazole;2-[(E)-2-(1H-pyrazol-5-yl)ethenyl]-1H-indole;5-[(E)-2-(1H-pyrrol-2-yl)ethenyl]-1H-pyrazole;5-[(E)-2-(1H-pyrrol-3-yl)ethenyl]-1H-pyrazole;5-[(E)-2-thiophen-2-ylethenyl]-1H-pyrazole
CID 157894467
5-[(E)-2-(furan-2-yl)ethenyl]-1H-pyrazole;2-[(E)-2-(1H-pyrazol-5-yl)ethenyl]-1H-indole;5-[(E)-2-(1H-pyrrol-2-yl)ethenyl]-1H-pyrazole;5-[(E)-2-(1H-pyrrol-3-yl)ethenyl]-1H-pyrazole;5-[(E)-2-thiophen-2-ylethenyl]-1H-pyrazole;5-[(E)-2-thiophen-3-ylethenyl]-1H-pyrazole
CID 158656857
5-[(E)-2-(furan-2-yl)ethenyl]-1H-pyrazole;5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1H-pyrazole;2-[(E)-2-(1H-pyrazol-5-yl)ethenyl]-1H-indole;5-[(E)-2-thiophen-2-ylethenyl]-1H-pyrazole
CID 159001324
5-[(E)-2-(furan-2-yl)ethenyl]-1H-pyrazole;5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-pyrazole;2-[(E)-2-(1H-pyrazol-5-yl)ethenyl]-1H-indole;5-[(E)-2-(1H-pyrrol-2-yl)ethenyl]-1H-pyrazole;5-[(E)-2-(1H-pyrrol-3-yl)ethenyl]-1H-pyrazole;5-[(E)-2-thiophen-2-ylethenyl]-1H-pyrazole;5-[(E)-2-thiophen-3-ylethenyl]-1H-pyrazole
CID 159703128
5-[(E)-2-(furan-2-yl)ethenyl]-1H-pyrazole;5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1H-pyrazole;2-[(E)-2-(1H-pyrazol-5-yl)ethenyl]-1H-indole;5-[(E)-2-(1H-pyrrol-2-yl)ethenyl]-1H-pyrazole;5-[(E)-2-(1H-pyrrol-3-yl)ethenyl]-1H-pyrazole;5-[(E)-2-thiophen-3-ylethenyl]-1H-pyrazole
CID 160212175
5-[(E)-2-(furan-2-yl)ethenyl]-1H-pyrazole;5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1H-pyrazole;2-[(E)-2-(1H-pyrazol-5-yl)ethenyl]-1H-indole;5-[(E)-2-(1H-pyrrol-2-yl)ethenyl]-1H-pyrazole;5-[(E)-2-(2H-pyrrol-3-yl)ethenyl]-1H-pyrazole;5-[(E)-2-thiophen-2-ylethenyl]-1H-pyrazole;5-[(E)-2-thiophen-3-ylethenyl]-1H-pyrazole
CID 161142235
(E)-N-[(E)-[5-(5,7-dimethyl-3-phenyl-1H-indol-2-yl)-1H-pyrazol-4-yl]methylideneamino]-1-(5-nitrofuran-2-yl)methanimine
CID 135440157

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(2,3-dihydrofuran-5-yl)ethenyl]-1H-pyrazole;5-[(E)-2-(2,3-dihydrothiophen-5-yl)ethenyl]-1H-pyrazole;5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1H-pyrazole;2-[(E)-2-(1H-pyrazol-5-yl)ethenyl]-1H-indole?
The IUPAC name of 5-[(E)-2-(2,3-dihydrofuran-5-yl)ethenyl]-1H-pyrazole;5-[(E)-2-(2,3-dihydrothiophen-5-yl)ethenyl]-1H-pyrazole;5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1H-pyrazole;2-[(E)-2-(1H-pyrazol-5-yl)ethenyl]-1H-indole (CID 157225242) is 5-[(E)-2-(2,3-dihydrofuran-5-yl)ethenyl]-1H-pyrazole;5-[(E)-2-(2,3-dihydrothiophen-5-yl)ethenyl]-1H-pyrazole;5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1H-pyrazole;2-[(E)-2-(1H-pyrazol-5-yl)ethenyl]-1H-indole.
What is the SMILES notation for 5-[(E)-2-(2,3-dihydrofuran-5-yl)ethenyl]-1H-pyrazole;5-[(E)-2-(2,3-dihydrothiophen-5-yl)ethenyl]-1H-pyrazole;5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1H-pyrazole;2-[(E)-2-(1H-pyrazol-5-yl)ethenyl]-1H-indole?
The canonical SMILES for 5-[(E)-2-(2,3-dihydrofuran-5-yl)ethenyl]-1H-pyrazole;5-[(E)-2-(2,3-dihydrothiophen-5-yl)ethenyl]-1H-pyrazole;5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1H-pyrazole;2-[(E)-2-(1H-pyrazol-5-yl)ethenyl]-1H-indole is C(=C/c1cc2ccccc2[nH]1)\c1ccn[nH]1.C1=C(/C=C/c2ccn[nH]2)OCC1.C1=C(/C=C/c2ccn[nH]2)SCC1.O=[N+]([O-])c1ccc(/C=C/c2ccn[nH]2)o1.
What is the InChIKey of 5-[(E)-2-(2,3-dihydrofuran-5-yl)ethenyl]-1H-pyrazole;5-[(E)-2-(2,3-dihydrothiophen-5-yl)ethenyl]-1H-pyrazole;5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1H-pyrazole;2-[(E)-2-(1H-pyrazol-5-yl)ethenyl]-1H-indole?
The InChIKey is ATLPUQBBPFZSKX-IWIWGREVSA-N. The full InChI is InChI=1S/C13H11N3.C9H7N3O3.C9H10N2O.C9H10N2S/c1-2-4-13-10(3-1)9-12(15-13)6-5-11-7-8-14-16-11;13-12(14)9-4-3-8(15-9)2-1-7-5-6-10-11-7;2*1-2-9(12-7-1)4-3-8-5-6-10-11-8/h1-9,15H,(H,14,16);1-6H,(H,10,11);2*2-6H,1,7H2,(H,10,11)/b6-5+;2-1+;2*4-3+.
What are the key properties of 5-[(E)-2-(2,3-dihydrofuran-5-yl)ethenyl]-1H-pyrazole;5-[(E)-2-(2,3-dihydrothiophen-5-yl)ethenyl]-1H-pyrazole;5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1H-pyrazole;2-[(E)-2-(1H-pyrazol-5-yl)ethenyl]-1H-indole?
5-[(E)-2-(2,3-dihydrofuran-5-yl)ethenyl]-1H-pyrazole;5-[(E)-2-(2,3-dihydrothiophen-5-yl)ethenyl]-1H-pyrazole;5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1H-pyrazole;2-[(E)-2-(1H-pyrazol-5-yl)ethenyl]-1H-indole has a molecular weight of 754.88 g/mol, XLogP of 9.31, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(2,3-dihydrofuran-5-yl)ethenyl]-1H-pyrazole;5-[(E)-2-(2,3-dihydrothiophen-5-yl)ethenyl]-1H-pyrazole;5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1H-pyrazole;2-[(E)-2-(1H-pyrazol-5-yl)ethenyl]-1H-indole is sourced from PubChem (CID 157225242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).