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;2-cyclopentyl-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;2-(4-methoxyphenyl)-1-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]ethanone;(1-methylpyrrol-2-yl)-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]methanone

C95H88Cl2N18O7S4 — CID 158695646

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;2-cyclopentyl-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;2-(4-methoxyphenyl)-1-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]ethanone;(1-methylpyrrol-2-yl)-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]methanone
SMILESCOc1ccc(CC(=O)n2ccc(/C=C/c3cccs3)n2)cc1.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(CC1CCCC1)n1ccc(/C=C/c2cccs2)n1.O=C(Cc1ccc(Cl)cc1)n1ccc(/C=C/c2cccs2)n1
InChIInChI=1S/C18H16N2O2S.C17H13ClN2OS.C16H18N2OS.C15H13N3O2.C15H13N3OS.C14H15ClN6/c1-22-16-7-4-14(5-8-16)13-18(21)20-11-10-15(19-20)6-9-17-3-2-12-23-17;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(12-13-4-1-2-5-13)18-10-9-14(17-18)7-8-15-6-3-11-20-15;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/h2-12H,13H2,1H3;1-11H,12H2;3,6-11,13H,1-2,4-5,12H2;2*2-11H,1H3;2-6,8-9,13H,7,16H2,1H3/b9-6+;2*8-7+;2*7-6+;6-5+
InChIKeyIGXGGSXJVCOSAR-FBJGFICRSA-N
MW1793.04 g/mol
LogP21.04
Rot. Bonds22

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;2-cyclopentyl-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;2-(4-methoxyphenyl)-1-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]ethanone;(1-methylpyrrol-2-yl)-[3-[(E)-2-thiophen-2-ylethenyl]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;2-cyclopentyl-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;2-(4-methoxyphenyl)-1-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]ethanone;(1-methylpyrrol-2-yl)-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]methanone (PubChem CID 158695646) has the molecular formula C95H88Cl2N18O7S4 and a molecular weight of 1793.04 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;2-cyclopentyl-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;2-(4-methoxyphenyl)-1-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]ethanone;(1-methylpyrrol-2-yl)-[3-[(E)-2-thiophen-2-ylethenyl]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;2-cyclopentyl-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;2-(4-methoxyphenyl)-1-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]ethanone;(1-methylpyrrol-2-yl)-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]methanone
PubChem CID158695646
Molecular FormulaC95H88Cl2N18O7S4
Molecular Weight1793.04 g/mol
Exact Mass1790.53
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;2-cyclopentyl-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;2-(4-methoxyphenyl)-1-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]ethanone;(1-methylpyrrol-2-yl)-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]methanone
SMILESCOc1ccc(CC(=O)n2ccc(/C=C/c3cccs3)n2)cc1.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(CC1CCCC1)n1ccc(/C=C/c2cccs2)n1.O=C(Cc1ccc(Cl)cc1)n1ccc(/C=C/c2cccs2)n1
InChIInChI=1S/C18H16N2O2S.C17H13ClN2OS.C16H18N2OS.C15H13N3O2.C15H13N3OS.C14H15ClN6/c1-22-16-7-4-14(5-8-16)13-18(21)20-11-10-15(19-20)6-9-17-3-2-12-23-17;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(12-13-4-1-2-5-13)18-10-9-14(17-18)7-8-15-6-3-11-20-15;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/h2-12H,13H2,1H3;1-11H,12H2;3,6-11,13H,1-2,4-5,12H2;2*2-11H,1H3;2-6,8-9,13H,7,16H2,1H3/b9-6+;2*8-7+;2*7-6+;6-5+
InChIKeyIGXGGSXJVCOSAR-FBJGFICRSA-N
XLogP21.04
TPSA279.01 Ų
H-Bond Donors1
H-Bond Acceptors29
Rotatable Bonds22
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001793.04
LogP ≤ 521.04
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;2-cyclopentyl-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;2-(4-methoxyphenyl)-1-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]ethanone;(1-methylpyrrol-2-yl)-[3-[(E)-2-thiophen-2-ylethenyl]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;2-cyclopentyl-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;2-(4-methoxyphenyl)-1-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]ethanone;(1-methylpyrrol-2-yl)-[3-[(E)-2-thiophen-2-ylethenyl]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;2-cyclopentyl-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;2-(4-methoxyphenyl)-1-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]ethanone;(1-methylpyrrol-2-yl)-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]methanone (CID 158695646) 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;2-cyclopentyl-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;2-(4-methoxyphenyl)-1-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]ethanone;(1-methylpyrrol-2-yl)-[3-[(E)-2-thiophen-2-ylethenyl]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;2-cyclopentyl-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;2-(4-methoxyphenyl)-1-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]ethanone;(1-methylpyrrol-2-yl)-[3-[(E)-2-thiophen-2-ylethenyl]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;2-cyclopentyl-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;2-(4-methoxyphenyl)-1-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]ethanone;(1-methylpyrrol-2-yl)-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]methanone is COc1ccc(CC(=O)n2ccc(/C=C/c3cccs3)n2)cc1.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(CC1CCCC1)n1ccc(/C=C/c2cccs2)n1.O=C(Cc1ccc(Cl)cc1)n1ccc(/C=C/c2cccs2)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;2-cyclopentyl-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;2-(4-methoxyphenyl)-1-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]ethanone;(1-methylpyrrol-2-yl)-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]methanone?
The InChIKey is IGXGGSXJVCOSAR-FBJGFICRSA-N. The full InChI is InChI=1S/C18H16N2O2S.C17H13ClN2OS.C16H18N2OS.C15H13N3O2.C15H13N3OS.C14H15ClN6/c1-22-16-7-4-14(5-8-16)13-18(21)20-11-10-15(19-20)6-9-17-3-2-12-23-17;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(12-13-4-1-2-5-13)18-10-9-14(17-18)7-8-15-6-3-11-20-15;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/h2-12H,13H2,1H3;1-11H,12H2;3,6-11,13H,1-2,4-5,12H2;2*2-11H,1H3;2-6,8-9,13H,7,16H2,1H3/b9-6+;2*8-7+;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;2-cyclopentyl-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;2-(4-methoxyphenyl)-1-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]ethanone;(1-methylpyrrol-2-yl)-[3-[(E)-2-thiophen-2-ylethenyl]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;2-cyclopentyl-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;2-(4-methoxyphenyl)-1-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]ethanone;(1-methylpyrrol-2-yl)-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]methanone has a molecular weight of 1793.04 g/mol, XLogP of 21.04, 22 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;2-cyclopentyl-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;2-(4-methoxyphenyl)-1-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]ethanone;(1-methylpyrrol-2-yl)-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]methanone is sourced from PubChem (CID 158695646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).