3-[3-[(E)-2-(3-chlorophenyl)ethenyl]-3,4-dihydropyrazol-2-yl]-5-methyl-1,2,4-triazol-4-amine;2-(4-chlorophenyl)-1-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]ethanone;[3-[(E)-2-(furan-2-yl)ethenyl]pyrazol-1-yl]-(1-methylpyrrol-2-yl)methanone;[3-[(E)-2-(furan-2-yl)ethenyl]pyrazol-1-yl]-phenylmethanone;(1-methylpyrrol-2-yl)-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]methanone;(4-morpholin-4-ylphenyl)-[3-[(E)-2-phenylethenyl]pyrazol-1-yl]methanone

C99H87Cl2N19O8S2 — CID 161391286

IUPAC3-[3-[(E)-2-(3-chlorophenyl)ethenyl]-3,4-dihydropyrazol-2-yl]-5-methyl-1,2,4-triazol-4-amine;2-(4-chlorophenyl)-1-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]ethanone;[3-[(E)-2-(furan-2-yl)ethenyl]pyrazol-1-yl]-(1-methylpyrrol-2-yl)methanone;[3-[(E)-2-(furan-2-yl)ethenyl]pyrazol-1-yl]-phenylmethanone;(1-methylpyrrol-2-yl)-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]methanone;(4-morpholin-4-ylphenyl)-[3-[(E)-2-phenylethenyl]pyrazol-1-yl]methanone
SMILESCc1nnc(N2N=CCC2/C=C/c2cccc(Cl)c2)n1N.Cn1cccc1C(=O)n1ccc(/C=C/c2ccco2)n1.Cn1cccc1C(=O)n1ccc(/C=C/c2cccs2)n1.O=C(Cc1ccc(Cl)cc1)n1ccc(/C=C/c2cccs2)n1.O=C(c1ccc(N2CCOCC2)cc1)n1ccc(/C=C/c2ccccc2)n1.O=C(c1ccccc1)n1ccc(/C=C/c2ccco2)n1
InChIInChI=1S/C22H21N3O2.C17H13ClN2OS.C16H12N2O2.C15H13N3O2.C15H13N3OS.C14H15ClN6/c26-22(19-7-10-21(11-8-19)24-14-16-27-17-15-24)25-13-12-20(23-25)9-6-18-4-2-1-3-5-18;18-14-5-3-13(4-6-14)12-17(21)20-10-9-15(19-20)7-8-16-2-1-11-22-16;19-16(13-5-2-1-3-6-13)18-11-10-14(17-18)8-9-15-7-4-12-20-15;2*1-17-9-2-5-14(17)15(19)18-10-8-12(16-18)6-7-13-4-3-11-20-13;1-10-18-19-14(20(10)16)21-13(7-8-17-21)6-5-11-3-2-4-12(15)9-11/h1-13H,14-17H2;1-11H,12H2;1-12H;2*2-11H,1H3;2-6,8-9,13H,7,16H2,1H3/b9-6+;8-7+;9-8+;2*7-6+;6-5+
InChIKeyVTAFIPFYAPZQLP-IALDCWPRSA-N
MW1805.95 g/mol
LogP19.61
Rot. Bonds20

About 3-[3-[(E)-2-(3-chlorophenyl)ethenyl]-3,4-dihydropyrazol-2-yl]-5-methyl-1,2,4-triazol-4-amine;2-(4-chlorophenyl)-1-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]ethanone;[3-[(E)-2-(furan-2-yl)ethenyl]pyrazol-1-yl]-(1-methylpyrrol-2-yl)methanone;[3-[(E)-2-(furan-2-yl)ethenyl]pyrazol-1-yl]-phenylmethanone;(1-methylpyrrol-2-yl)-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]methanone;(4-morpholin-4-ylphenyl)-[3-[(E)-2-phenylethenyl]pyrazol-1-yl]methanone

3-[3-[(E)-2-(3-chlorophenyl)ethenyl]-3,4-dihydropyrazol-2-yl]-5-methyl-1,2,4-triazol-4-amine;2-(4-chlorophenyl)-1-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]ethanone;[3-[(E)-2-(furan-2-yl)ethenyl]pyrazol-1-yl]-(1-methylpyrrol-2-yl)methanone;[3-[(E)-2-(furan-2-yl)ethenyl]pyrazol-1-yl]-phenylmethanone;(1-methylpyrrol-2-yl)-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]methanone;(4-morpholin-4-ylphenyl)-[3-[(E)-2-phenylethenyl]pyrazol-1-yl]methanone (PubChem CID 161391286) has the molecular formula C99H87Cl2N19O8S2 and a molecular weight of 1805.95 g/mol. Its IUPAC name is 3-[3-[(E)-2-(3-chlorophenyl)ethenyl]-3,4-dihydropyrazol-2-yl]-5-methyl-1,2,4-triazol-4-amine;2-(4-chlorophenyl)-1-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]ethanone;[3-[(E)-2-(furan-2-yl)ethenyl]pyrazol-1-yl]-(1-methylpyrrol-2-yl)methanone;[3-[(E)-2-(furan-2-yl)ethenyl]pyrazol-1-yl]-phenylmethanone;(1-methylpyrrol-2-yl)-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]methanone;(4-morpholin-4-ylphenyl)-[3-[(E)-2-phenylethenyl]pyrazol-1-yl]methanone.

Molecular Properties

Compound Name3-[3-[(E)-2-(3-chlorophenyl)ethenyl]-3,4-dihydropyrazol-2-yl]-5-methyl-1,2,4-triazol-4-amine;2-(4-chlorophenyl)-1-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]ethanone;[3-[(E)-2-(furan-2-yl)ethenyl]pyrazol-1-yl]-(1-methylpyrrol-2-yl)methanone;[3-[(E)-2-(furan-2-yl)ethenyl]pyrazol-1-yl]-phenylmethanone;(1-methylpyrrol-2-yl)-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]methanone;(4-morpholin-4-ylphenyl)-[3-[(E)-2-phenylethenyl]pyrazol-1-yl]methanone
PubChem CID161391286
Molecular FormulaC99H87Cl2N19O8S2
Molecular Weight1805.95 g/mol
Exact Mass1803.58
IUPAC Name3-[3-[(E)-2-(3-chlorophenyl)ethenyl]-3,4-dihydropyrazol-2-yl]-5-methyl-1,2,4-triazol-4-amine;2-(4-chlorophenyl)-1-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]ethanone;[3-[(E)-2-(furan-2-yl)ethenyl]pyrazol-1-yl]-(1-methylpyrrol-2-yl)methanone;[3-[(E)-2-(furan-2-yl)ethenyl]pyrazol-1-yl]-phenylmethanone;(1-methylpyrrol-2-yl)-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]methanone;(4-morpholin-4-ylphenyl)-[3-[(E)-2-phenylethenyl]pyrazol-1-yl]methanone
SMILESCc1nnc(N2N=CCC2/C=C/c2cccc(Cl)c2)n1N.Cn1cccc1C(=O)n1ccc(/C=C/c2ccco2)n1.Cn1cccc1C(=O)n1ccc(/C=C/c2cccs2)n1.O=C(Cc1ccc(Cl)cc1)n1ccc(/C=C/c2cccs2)n1.O=C(c1ccc(N2CCOCC2)cc1)n1ccc(/C=C/c2ccccc2)n1.O=C(c1ccccc1)n1ccc(/C=C/c2ccco2)n1
InChIInChI=1S/C22H21N3O2.C17H13ClN2OS.C16H12N2O2.C15H13N3O2.C15H13N3OS.C14H15ClN6/c26-22(19-7-10-21(11-8-19)24-14-16-27-17-15-24)25-13-12-20(23-25)9-6-18-4-2-1-3-5-18;18-14-5-3-13(4-6-14)12-17(21)20-10-9-15(19-20)7-8-16-2-1-11-22-16;19-16(13-5-2-1-3-6-13)18-11-10-14(17-18)8-9-15-7-4-12-20-15;2*1-17-9-2-5-14(17)15(19)18-10-8-12(16-18)6-7-13-4-3-11-20-13;1-10-18-19-14(20(10)16)21-13(7-8-17-21)6-5-11-3-2-4-12(15)9-11/h1-13H,14-17H2;1-11H,12H2;1-12H;2*2-11H,1H3;2-6,8-9,13H,7,16H2,1H3/b9-6+;8-7+;9-8+;2*7-6+;6-5+
InChIKeyVTAFIPFYAPZQLP-IALDCWPRSA-N
XLogP19.61
TPSA295.39 Ų
H-Bond Donors1
H-Bond Acceptors29
Rotatable Bonds20
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001805.95
LogP ≤ 519.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1029

Analyze 3-[3-[(E)-2-(3-chlorophenyl)ethenyl]-3,4-dihydropyrazol-2-yl]-5-methyl-1,2,4-triazol-4-amine;2-(4-chlorophenyl)-1-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]ethanone;[3-[(E)-2-(furan-2-yl)ethenyl]pyrazol-1-yl]-(1-methylpyrrol-2-yl)methanone;[3-[(E)-2-(furan-2-yl)ethenyl]pyrazol-1-yl]-phenylmethanone;(1-methylpyrrol-2-yl)-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]methanone;(4-morpholin-4-ylphenyl)-[3-[(E)-2-phenylethenyl]pyrazol-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(E)-2-(3-chlorophenyl)ethenyl]-3,4-dihydropyrazol-2-yl]-5-methyl-1,2,4-triazol-4-amine;2-(4-chlorophenyl)-1-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]ethanone;[3-[(E)-2-(furan-2-yl)ethenyl]pyrazol-1-yl]-(1-methylpyrrol-2-yl)methanone;[3-[(E)-2-(furan-2-yl)ethenyl]pyrazol-1-yl]-phenylmethanone;(1-methylpyrrol-2-yl)-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]methanone;(4-morpholin-4-ylphenyl)-[3-[(E)-2-phenylethenyl]pyrazol-1-yl]methanone?
The IUPAC name of 3-[3-[(E)-2-(3-chlorophenyl)ethenyl]-3,4-dihydropyrazol-2-yl]-5-methyl-1,2,4-triazol-4-amine;2-(4-chlorophenyl)-1-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]ethanone;[3-[(E)-2-(furan-2-yl)ethenyl]pyrazol-1-yl]-(1-methylpyrrol-2-yl)methanone;[3-[(E)-2-(furan-2-yl)ethenyl]pyrazol-1-yl]-phenylmethanone;(1-methylpyrrol-2-yl)-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]methanone;(4-morpholin-4-ylphenyl)-[3-[(E)-2-phenylethenyl]pyrazol-1-yl]methanone (CID 161391286) is 3-[3-[(E)-2-(3-chlorophenyl)ethenyl]-3,4-dihydropyrazol-2-yl]-5-methyl-1,2,4-triazol-4-amine;2-(4-chlorophenyl)-1-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]ethanone;[3-[(E)-2-(furan-2-yl)ethenyl]pyrazol-1-yl]-(1-methylpyrrol-2-yl)methanone;[3-[(E)-2-(furan-2-yl)ethenyl]pyrazol-1-yl]-phenylmethanone;(1-methylpyrrol-2-yl)-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]methanone;(4-morpholin-4-ylphenyl)-[3-[(E)-2-phenylethenyl]pyrazol-1-yl]methanone.
What is the SMILES notation for 3-[3-[(E)-2-(3-chlorophenyl)ethenyl]-3,4-dihydropyrazol-2-yl]-5-methyl-1,2,4-triazol-4-amine;2-(4-chlorophenyl)-1-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]ethanone;[3-[(E)-2-(furan-2-yl)ethenyl]pyrazol-1-yl]-(1-methylpyrrol-2-yl)methanone;[3-[(E)-2-(furan-2-yl)ethenyl]pyrazol-1-yl]-phenylmethanone;(1-methylpyrrol-2-yl)-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]methanone;(4-morpholin-4-ylphenyl)-[3-[(E)-2-phenylethenyl]pyrazol-1-yl]methanone?
The canonical SMILES for 3-[3-[(E)-2-(3-chlorophenyl)ethenyl]-3,4-dihydropyrazol-2-yl]-5-methyl-1,2,4-triazol-4-amine;2-(4-chlorophenyl)-1-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]ethanone;[3-[(E)-2-(furan-2-yl)ethenyl]pyrazol-1-yl]-(1-methylpyrrol-2-yl)methanone;[3-[(E)-2-(furan-2-yl)ethenyl]pyrazol-1-yl]-phenylmethanone;(1-methylpyrrol-2-yl)-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]methanone;(4-morpholin-4-ylphenyl)-[3-[(E)-2-phenylethenyl]pyrazol-1-yl]methanone is Cc1nnc(N2N=CCC2/C=C/c2cccc(Cl)c2)n1N.Cn1cccc1C(=O)n1ccc(/C=C/c2ccco2)n1.Cn1cccc1C(=O)n1ccc(/C=C/c2cccs2)n1.O=C(Cc1ccc(Cl)cc1)n1ccc(/C=C/c2cccs2)n1.O=C(c1ccc(N2CCOCC2)cc1)n1ccc(/C=C/c2ccccc2)n1.O=C(c1ccccc1)n1ccc(/C=C/c2ccco2)n1.
What is the InChIKey of 3-[3-[(E)-2-(3-chlorophenyl)ethenyl]-3,4-dihydropyrazol-2-yl]-5-methyl-1,2,4-triazol-4-amine;2-(4-chlorophenyl)-1-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]ethanone;[3-[(E)-2-(furan-2-yl)ethenyl]pyrazol-1-yl]-(1-methylpyrrol-2-yl)methanone;[3-[(E)-2-(furan-2-yl)ethenyl]pyrazol-1-yl]-phenylmethanone;(1-methylpyrrol-2-yl)-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]methanone;(4-morpholin-4-ylphenyl)-[3-[(E)-2-phenylethenyl]pyrazol-1-yl]methanone?
The InChIKey is VTAFIPFYAPZQLP-IALDCWPRSA-N. The full InChI is InChI=1S/C22H21N3O2.C17H13ClN2OS.C16H12N2O2.C15H13N3O2.C15H13N3OS.C14H15ClN6/c26-22(19-7-10-21(11-8-19)24-14-16-27-17-15-24)25-13-12-20(23-25)9-6-18-4-2-1-3-5-18;18-14-5-3-13(4-6-14)12-17(21)20-10-9-15(19-20)7-8-16-2-1-11-22-16;19-16(13-5-2-1-3-6-13)18-11-10-14(17-18)8-9-15-7-4-12-20-15;2*1-17-9-2-5-14(17)15(19)18-10-8-12(16-18)6-7-13-4-3-11-20-13;1-10-18-19-14(20(10)16)21-13(7-8-17-21)6-5-11-3-2-4-12(15)9-11/h1-13H,14-17H2;1-11H,12H2;1-12H;2*2-11H,1H3;2-6,8-9,13H,7,16H2,1H3/b9-6+;8-7+;9-8+;2*7-6+;6-5+.
What are the key properties of 3-[3-[(E)-2-(3-chlorophenyl)ethenyl]-3,4-dihydropyrazol-2-yl]-5-methyl-1,2,4-triazol-4-amine;2-(4-chlorophenyl)-1-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]ethanone;[3-[(E)-2-(furan-2-yl)ethenyl]pyrazol-1-yl]-(1-methylpyrrol-2-yl)methanone;[3-[(E)-2-(furan-2-yl)ethenyl]pyrazol-1-yl]-phenylmethanone;(1-methylpyrrol-2-yl)-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]methanone;(4-morpholin-4-ylphenyl)-[3-[(E)-2-phenylethenyl]pyrazol-1-yl]methanone?
3-[3-[(E)-2-(3-chlorophenyl)ethenyl]-3,4-dihydropyrazol-2-yl]-5-methyl-1,2,4-triazol-4-amine;2-(4-chlorophenyl)-1-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]ethanone;[3-[(E)-2-(furan-2-yl)ethenyl]pyrazol-1-yl]-(1-methylpyrrol-2-yl)methanone;[3-[(E)-2-(furan-2-yl)ethenyl]pyrazol-1-yl]-phenylmethanone;(1-methylpyrrol-2-yl)-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]methanone;(4-morpholin-4-ylphenyl)-[3-[(E)-2-phenylethenyl]pyrazol-1-yl]methanone has a molecular weight of 1805.95 g/mol, XLogP of 19.61, 20 rotatable bonds, 1 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(E)-2-(3-chlorophenyl)ethenyl]-3,4-dihydropyrazol-2-yl]-5-methyl-1,2,4-triazol-4-amine;2-(4-chlorophenyl)-1-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]ethanone;[3-[(E)-2-(furan-2-yl)ethenyl]pyrazol-1-yl]-(1-methylpyrrol-2-yl)methanone;[3-[(E)-2-(furan-2-yl)ethenyl]pyrazol-1-yl]-phenylmethanone;(1-methylpyrrol-2-yl)-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]methanone;(4-morpholin-4-ylphenyl)-[3-[(E)-2-phenylethenyl]pyrazol-1-yl]methanone is sourced from PubChem (CID 161391286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).