1,3-benzodioxol-5-yl-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]methanone;3-[3-[(E)-2-(furan-2-yl)ethenyl]pyrazole-1-carbonyl]benzonitrile;[3-[(E)-2-(furan-3-yl)ethenyl]pyrazol-1-yl]-(3-hydroxyphenyl)methanone;(3-hydroxyphenyl)-[3-[(E)-2-(1H-pyrrol-2-yl)ethenyl]pyrazol-1-yl]methanone;(3-hydroxyphenyl)-[3-[(E)-2-(1H-pyrrol-3-yl)ethenyl]pyrazol-1-yl]methanone;(3-hydroxyphenyl)-[3-[(E)-2-thiophen-3-ylethenyl]pyrazol-1-yl]methanone;4-[3-[(E)-2-thiophen-2-ylethenyl]pyrazole-1-carbonyl]benzoic acid

C115H85N17O17S3 — CID 158857409

About 1,3-benzodioxol-5-yl-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]methanone;3-[3-[(E)-2-(furan-2-yl)ethenyl]pyrazole-1-carbonyl]benzonitrile;[3-[(E)-2-(furan-3-yl)ethenyl]pyrazol-1-yl]-(3-hydroxyphenyl)methanone;(3-hydroxyphenyl)-[3-[(E)-2-(1H-pyrrol-2-yl)ethenyl]pyrazol-1-yl]methanone;(3-hydroxyphenyl)-[3-[(E)-2-(1H-pyrrol-3-yl)ethenyl]pyrazol-1-yl]methanone;(3-hydroxyphenyl)-[3-[(E)-2-thiophen-3-ylethenyl]pyrazol-1-yl]methanone;4-[3-[(E)-2-thiophen-2-ylethenyl]pyrazole-1-carbonyl]benzoic acid

1,3-benzodioxol-5-yl-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]methanone;3-[3-[(E)-2-(furan-2-yl)ethenyl]pyrazole-1-carbonyl]benzonitrile;[3-[(E)-2-(furan-3-yl)ethenyl]pyrazol-1-yl]-(3-hydroxyphenyl)methanone;(3-hydroxyphenyl)-[3-[(E)-2-(1H-pyrrol-2-yl)ethenyl]pyrazol-1-yl]methanone;(3-hydroxyphenyl)-[3-[(E)-2-(1H-pyrrol-3-yl)ethenyl]pyrazol-1-yl]methanone;(3-hydroxyphenyl)-[3-[(E)-2-thiophen-3-ylethenyl]pyrazol-1-yl]methanone;4-[3-[(E)-2-thiophen-2-ylethenyl]pyrazole-1-carbonyl]benzoic acid (PubChem CID 158857409) has the molecular formula C115H85N17O17S3 and a molecular weight of 2073.25 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]methanone;3-[3-[(E)-2-(furan-2-yl)ethenyl]pyrazole-1-carbonyl]benzonitrile;[3-[(E)-2-(furan-3-yl)ethenyl]pyrazol-1-yl]-(3-hydroxyphenyl)methanone;(3-hydroxyphenyl)-[3-[(E)-2-(1H-pyrrol-2-yl)ethenyl]pyrazol-1-yl]methanone;(3-hydroxyphenyl)-[3-[(E)-2-(1H-pyrrol-3-yl)ethenyl]pyrazol-1-yl]methanone;(3-hydroxyphenyl)-[3-[(E)-2-thiophen-3-ylethenyl]pyrazol-1-yl]methanone;4-[3-[(E)-2-thiophen-2-ylethenyl]pyrazole-1-carbonyl]benzoic acid.

Molecular Properties

• Compound Name: 1,3-benzodioxol-5-yl-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]methanone;3-[3-[(E)-2-(furan-2-yl)ethenyl]pyrazole-1-carbonyl]benzonitrile;[3-[(E)-2-(furan-3-yl)ethenyl]pyrazol-1-yl]-(3-hydroxyphenyl)methanone;(3-hydroxyphenyl)-[3-[(E)-2-(1H-pyrrol-2-yl)ethenyl]pyrazol-1-yl]methanone;(3-hydroxyphenyl)-[3-[(E)-2-(1H-pyrrol-3-yl)ethenyl]pyrazol-1-yl]methanone;(3-hydroxyphenyl)-[3-[(E)-2-thiophen-3-ylethenyl]pyrazol-1-yl]methanone;4-[3-[(E)-2-thiophen-2-ylethenyl]pyrazole-1-carbonyl]benzoic acid
• PubChem CID: 158857409
• Molecular Formula: C115H85N17O17S3
• Molecular Weight: 2073.25 g/mol
• Exact Mass: 2071.55
• IUPAC Name: 1,3-benzodioxol-5-yl-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]methanone;3-[3-[(E)-2-(furan-2-yl)ethenyl]pyrazole-1-carbonyl]benzonitrile;[3-[(E)-2-(furan-3-yl)ethenyl]pyrazol-1-yl]-(3-hydroxyphenyl)methanone;(3-hydroxyphenyl)-[3-[(E)-2-(1H-pyrrol-2-yl)ethenyl]pyrazol-1-yl]methanone;(3-hydroxyphenyl)-[3-[(E)-2-(1H-pyrrol-3-yl)ethenyl]pyrazol-1-yl]methanone;(3-hydroxyphenyl)-[3-[(E)-2-thiophen-3-ylethenyl]pyrazol-1-yl]methanone;4-[3-[(E)-2-thiophen-2-ylethenyl]pyrazole-1-carbonyl]benzoic acid
• SMILES: N#Cc1cccc(C(=O)n2ccc(/C=C/c3ccco3)n2)c1.O=C(O)c1ccc(C(=O)n2ccc(/C=C/c3cccs3)n2)cc1.O=C(c1ccc2c(c1)OCO2)n1ccc(/C=C/c2cccs2)n1.O=C(c1cccc(O)c1)n1ccc(/C=C/c2cc[nH]c2)n1.O=C(c1cccc(O)c1)n1ccc(/C=C/c2ccc[nH]2)n1.O=C(c1cccc(O)c1)n1ccc(/C=C/c2ccoc2)n1.O=C(c1cccc(O)c1)n1ccc(/C=C/c2ccsc2)n1
• InChI: InChI=1S/C17H11N3O2.2C17H12N2O3S.2C16H13N3O2.C16H12N2O3.C16H12N2O2S/c18-12-13-3-1-4-14(11-13)17(21)20-9-8-15(19-20)6-7-16-5-2-10-22-16;20-17(12-3-6-15-16(10-12)22-11-21-15)19-8-7-13(18-19)4-5-14-2-1-9-23-14;20-16(12-3-5-13(6-4-12)17(21)22)19-10-9-14(18-19)7-8-15-2-1-11-23-15;20-15-5-1-3-12(11-15)16(21)19-10-8-14(18-19)7-6-13-4-2-9-17-13;20-15-3-1-2-13(10-15)16(21)19-9-7-14(18-19)5-4-12-6-8-17-11-12;2*19-15-3-1-2-13(10-15)16(20)18-8-6-14(17-18)5-4-12-7-9-21-11-12/h1-11H;1-10H,11H2;1-11H,(H,21,22);2*1-11,17,20H;2*1-11,19H/b7-6+;5-4+;8-7+;7-6+;3*5-4+
• InChIKey: JAFOOXKMKQSNGS-ULTQAHKESA-N
• XLogP: 22.34
• TPSA: 462.56 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 34
• Rotatable Bonds: 22
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2073.25
LogP ≤ 5	22.34
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	34

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]methanone;3-[3-[(E)-2-(furan-2-yl)ethenyl]pyrazole-1-carbonyl]benzonitrile;[3-[(E)-2-(furan-3-yl)ethenyl]pyrazol-1-yl]-(3-hydroxyphenyl)methanone;(3-hydroxyphenyl)-[3-[(E)-2-(1H-pyrrol-2-yl)ethenyl]pyrazol-1-yl]methanone;(3-hydroxyphenyl)-[3-[(E)-2-(1H-pyrrol-3-yl)ethenyl]pyrazol-1-yl]methanone;(3-hydroxyphenyl)-[3-[(E)-2-thiophen-3-ylethenyl]pyrazol-1-yl]methanone;4-[3-[(E)-2-thiophen-2-ylethenyl]pyrazole-1-carbonyl]benzoic acid?

The IUPAC name of 1,3-benzodioxol-5-yl-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]methanone;3-[3-[(E)-2-(furan-2-yl)ethenyl]pyrazole-1-carbonyl]benzonitrile;[3-[(E)-2-(furan-3-yl)ethenyl]pyrazol-1-yl]-(3-hydroxyphenyl)methanone;(3-hydroxyphenyl)-[3-[(E)-2-(1H-pyrrol-2-yl)ethenyl]pyrazol-1-yl]methanone;(3-hydroxyphenyl)-[3-[(E)-2-(1H-pyrrol-3-yl)ethenyl]pyrazol-1-yl]methanone;(3-hydroxyphenyl)-[3-[(E)-2-thiophen-3-ylethenyl]pyrazol-1-yl]methanone;4-[3-[(E)-2-thiophen-2-ylethenyl]pyrazole-1-carbonyl]benzoic acid (CID 158857409) is 1,3-benzodioxol-5-yl-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]methanone;3-[3-[(E)-2-(furan-2-yl)ethenyl]pyrazole-1-carbonyl]benzonitrile;[3-[(E)-2-(furan-3-yl)ethenyl]pyrazol-1-yl]-(3-hydroxyphenyl)methanone;(3-hydroxyphenyl)-[3-[(E)-2-(1H-pyrrol-2-yl)ethenyl]pyrazol-1-yl]methanone;(3-hydroxyphenyl)-[3-[(E)-2-(1H-pyrrol-3-yl)ethenyl]pyrazol-1-yl]methanone;(3-hydroxyphenyl)-[3-[(E)-2-thiophen-3-ylethenyl]pyrazol-1-yl]methanone;4-[3-[(E)-2-thiophen-2-ylethenyl]pyrazole-1-carbonyl]benzoic acid.

What is the SMILES notation for 1,3-benzodioxol-5-yl-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]methanone;3-[3-[(E)-2-(furan-2-yl)ethenyl]pyrazole-1-carbonyl]benzonitrile;[3-[(E)-2-(furan-3-yl)ethenyl]pyrazol-1-yl]-(3-hydroxyphenyl)methanone;(3-hydroxyphenyl)-[3-[(E)-2-(1H-pyrrol-2-yl)ethenyl]pyrazol-1-yl]methanone;(3-hydroxyphenyl)-[3-[(E)-2-(1H-pyrrol-3-yl)ethenyl]pyrazol-1-yl]methanone;(3-hydroxyphenyl)-[3-[(E)-2-thiophen-3-ylethenyl]pyrazol-1-yl]methanone;4-[3-[(E)-2-thiophen-2-ylethenyl]pyrazole-1-carbonyl]benzoic acid?

The canonical SMILES for 1,3-benzodioxol-5-yl-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]methanone;3-[3-[(E)-2-(furan-2-yl)ethenyl]pyrazole-1-carbonyl]benzonitrile;[3-[(E)-2-(furan-3-yl)ethenyl]pyrazol-1-yl]-(3-hydroxyphenyl)methanone;(3-hydroxyphenyl)-[3-[(E)-2-(1H-pyrrol-2-yl)ethenyl]pyrazol-1-yl]methanone;(3-hydroxyphenyl)-[3-[(E)-2-(1H-pyrrol-3-yl)ethenyl]pyrazol-1-yl]methanone;(3-hydroxyphenyl)-[3-[(E)-2-thiophen-3-ylethenyl]pyrazol-1-yl]methanone;4-[3-[(E)-2-thiophen-2-ylethenyl]pyrazole-1-carbonyl]benzoic acid is N#Cc1cccc(C(=O)n2ccc(/C=C/c3ccco3)n2)c1.O=C(O)c1ccc(C(=O)n2ccc(/C=C/c3cccs3)n2)cc1.O=C(c1ccc2c(c1)OCO2)n1ccc(/C=C/c2cccs2)n1.O=C(c1cccc(O)c1)n1ccc(/C=C/c2cc[nH]c2)n1.O=C(c1cccc(O)c1)n1ccc(/C=C/c2ccc[nH]2)n1.O=C(c1cccc(O)c1)n1ccc(/C=C/c2ccoc2)n1.O=C(c1cccc(O)c1)n1ccc(/C=C/c2ccsc2)n1.

What is the InChIKey of 1,3-benzodioxol-5-yl-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]methanone;3-[3-[(E)-2-(furan-2-yl)ethenyl]pyrazole-1-carbonyl]benzonitrile;[3-[(E)-2-(furan-3-yl)ethenyl]pyrazol-1-yl]-(3-hydroxyphenyl)methanone;(3-hydroxyphenyl)-[3-[(E)-2-(1H-pyrrol-2-yl)ethenyl]pyrazol-1-yl]methanone;(3-hydroxyphenyl)-[3-[(E)-2-(1H-pyrrol-3-yl)ethenyl]pyrazol-1-yl]methanone;(3-hydroxyphenyl)-[3-[(E)-2-thiophen-3-ylethenyl]pyrazol-1-yl]methanone;4-[3-[(E)-2-thiophen-2-ylethenyl]pyrazole-1-carbonyl]benzoic acid?

The InChIKey is JAFOOXKMKQSNGS-ULTQAHKESA-N. The full InChI is InChI=1S/C17H11N3O2.2C17H12N2O3S.2C16H13N3O2.C16H12N2O3.C16H12N2O2S/c18-12-13-3-1-4-14(11-13)17(21)20-9-8-15(19-20)6-7-16-5-2-10-22-16;20-17(12-3-6-15-16(10-12)22-11-21-15)19-8-7-13(18-19)4-5-14-2-1-9-23-14;20-16(12-3-5-13(6-4-12)17(21)22)19-10-9-14(18-19)7-8-15-2-1-11-23-15;20-15-5-1-3-12(11-15)16(21)19-10-8-14(18-19)7-6-13-4-2-9-17-13;20-15-3-1-2-13(10-15)16(21)19-9-7-14(18-19)5-4-12-6-8-17-11-12;2*19-15-3-1-2-13(10-15)16(20)18-8-6-14(17-18)5-4-12-7-9-21-11-12/h1-11H;1-10H,11H2;1-11H,(H,21,22);2*1-11,17,20H;2*1-11,19H/b7-6+;5-4+;8-7+;7-6+;3*5-4+.

What are the key properties of 1,3-benzodioxol-5-yl-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]methanone;3-[3-[(E)-2-(furan-2-yl)ethenyl]pyrazole-1-carbonyl]benzonitrile;[3-[(E)-2-(furan-3-yl)ethenyl]pyrazol-1-yl]-(3-hydroxyphenyl)methanone;(3-hydroxyphenyl)-[3-[(E)-2-(1H-pyrrol-2-yl)ethenyl]pyrazol-1-yl]methanone;(3-hydroxyphenyl)-[3-[(E)-2-(1H-pyrrol-3-yl)ethenyl]pyrazol-1-yl]methanone;(3-hydroxyphenyl)-[3-[(E)-2-thiophen-3-ylethenyl]pyrazol-1-yl]methanone;4-[3-[(E)-2-thiophen-2-ylethenyl]pyrazole-1-carbonyl]benzoic acid?

1,3-benzodioxol-5-yl-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]methanone;3-[3-[(E)-2-(furan-2-yl)ethenyl]pyrazole-1-carbonyl]benzonitrile;[3-[(E)-2-(furan-3-yl)ethenyl]pyrazol-1-yl]-(3-hydroxyphenyl)methanone;(3-hydroxyphenyl)-[3-[(E)-2-(1H-pyrrol-2-yl)ethenyl]pyrazol-1-yl]methanone;(3-hydroxyphenyl)-[3-[(E)-2-(1H-pyrrol-3-yl)ethenyl]pyrazol-1-yl]methanone;(3-hydroxyphenyl)-[3-[(E)-2-thiophen-3-ylethenyl]pyrazol-1-yl]methanone;4-[3-[(E)-2-thiophen-2-ylethenyl]pyrazole-1-carbonyl]benzoic acid has a molecular weight of 2073.25 g/mol, XLogP of 22.34, 22 rotatable bonds, 7 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-benzodioxol-5-yl-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]methanone;3-[3-[(E)-2-(furan-2-yl)ethenyl]pyrazole-1-carbonyl]benzonitrile;[3-[(E)-2-(furan-3-yl)ethenyl]pyrazol-1-yl]-(3-hydroxyphenyl)methanone;(3-hydroxyphenyl)-[3-[(E)-2-(1H-pyrrol-2-yl)ethenyl]pyrazol-1-yl]methanone;(3-hydroxyphenyl)-[3-[(E)-2-(1H-pyrrol-3-yl)ethenyl]pyrazol-1-yl]methanone;(3-hydroxyphenyl)-[3-[(E)-2-thiophen-3-ylethenyl]pyrazol-1-yl]methanone;4-[3-[(E)-2-thiophen-2-ylethenyl]pyrazole-1-carbonyl]benzoic acid is sourced from PubChem (CID 158857409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).