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

C44H41ClN12O3S — CID 157488258

About 3-[3-[(E)-2-(3-chlorophenyl)ethenyl]-3,4-dihydropyrazol-2-yl]-5-methyl-1,2,4-triazol-4-amine;[3-[(E)-2-(furan-2-yl)ethenyl]pyrazol-1-yl]-(1-methylpyrrol-2-yl)methanone;(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;[3-[(E)-2-(furan-2-yl)ethenyl]pyrazol-1-yl]-(1-methylpyrrol-2-yl)methanone;(1-methylpyrrol-2-yl)-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]methanone (PubChem CID 157488258) has the molecular formula C44H41ClN12O3S and a molecular weight of 853.41 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;[3-[(E)-2-(furan-2-yl)ethenyl]pyrazol-1-yl]-(1-methylpyrrol-2-yl)methanone;(1-methylpyrrol-2-yl)-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]methanone.

Molecular Properties

• Compound Name: 3-[3-[(E)-2-(3-chlorophenyl)ethenyl]-3,4-dihydropyrazol-2-yl]-5-methyl-1,2,4-triazol-4-amine;[3-[(E)-2-(furan-2-yl)ethenyl]pyrazol-1-yl]-(1-methylpyrrol-2-yl)methanone;(1-methylpyrrol-2-yl)-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]methanone
• PubChem CID: 157488258
• Molecular Formula: C44H41ClN12O3S
• Molecular Weight: 853.41 g/mol
• Exact Mass: 852.28
• IUPAC Name: 3-[3-[(E)-2-(3-chlorophenyl)ethenyl]-3,4-dihydropyrazol-2-yl]-5-methyl-1,2,4-triazol-4-amine;[3-[(E)-2-(furan-2-yl)ethenyl]pyrazol-1-yl]-(1-methylpyrrol-2-yl)methanone;(1-methylpyrrol-2-yl)-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]methanone
• SMILES: Cc1nnc(N2N=CCC2/C=C/c2cccc(Cl)c2)n1N.Cn1cccc1C(=O)n1ccc(/C=C/c2ccco2)n1.Cn1cccc1C(=O)n1ccc(/C=C/c2cccs2)n1
• InChI: InChI=1S/C15H13N3O2.C15H13N3OS.C14H15ClN6/c2*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*2-11H,1H3;2-6,8-9,13H,7,16H2,1H3/b2*7-6+;6-5+
• InChIKey: BWYVEQZYKPZSDI-SEJOXZBVSA-N
• XLogP: 8.05
• TPSA: 165.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	853.41
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

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;[3-[(E)-2-(furan-2-yl)ethenyl]pyrazol-1-yl]-(1-methylpyrrol-2-yl)methanone;(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;[3-[(E)-2-(furan-2-yl)ethenyl]pyrazol-1-yl]-(1-methylpyrrol-2-yl)methanone;(1-methylpyrrol-2-yl)-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]methanone (CID 157488258) is 3-[3-[(E)-2-(3-chlorophenyl)ethenyl]-3,4-dihydropyrazol-2-yl]-5-methyl-1,2,4-triazol-4-amine;[3-[(E)-2-(furan-2-yl)ethenyl]pyrazol-1-yl]-(1-methylpyrrol-2-yl)methanone;(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;[3-[(E)-2-(furan-2-yl)ethenyl]pyrazol-1-yl]-(1-methylpyrrol-2-yl)methanone;(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;[3-[(E)-2-(furan-2-yl)ethenyl]pyrazol-1-yl]-(1-methylpyrrol-2-yl)methanone;(1-methylpyrrol-2-yl)-[3-[(E)-2-thiophen-2-ylethenyl]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.

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;[3-[(E)-2-(furan-2-yl)ethenyl]pyrazol-1-yl]-(1-methylpyrrol-2-yl)methanone;(1-methylpyrrol-2-yl)-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]methanone?

The InChIKey is BWYVEQZYKPZSDI-SEJOXZBVSA-N. The full InChI is InChI=1S/C15H13N3O2.C15H13N3OS.C14H15ClN6/c2*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*2-11H,1H3;2-6,8-9,13H,7,16H2,1H3/b2*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;[3-[(E)-2-(furan-2-yl)ethenyl]pyrazol-1-yl]-(1-methylpyrrol-2-yl)methanone;(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;[3-[(E)-2-(furan-2-yl)ethenyl]pyrazol-1-yl]-(1-methylpyrrol-2-yl)methanone;(1-methylpyrrol-2-yl)-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]methanone has a molecular weight of 853.41 g/mol, XLogP of 8.05, 9 rotatable bonds, 1 hydrogen bond donors, and 16 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;[3-[(E)-2-(furan-2-yl)ethenyl]pyrazol-1-yl]-(1-methylpyrrol-2-yl)methanone;(1-methylpyrrol-2-yl)-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]methanone is sourced from PubChem (CID 157488258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).