(4-benzyl-1,4-diazepan-1-yl)-(4-methylpyrazol-1-yl)methanone;(4-benzylpiperazin-1-yl)-(4-methylpyrazol-1-yl)methanone;(4-methyl-1,4-diazepan-1-yl)-(4-methylpyrazol-1-yl)methanone;(4-methylpiperazin-1-yl)-(4-methylpyrazol-1-yl)methanone;1-[4-(4-methylpyrazole-1-carbonyl)-1,4-diazepan-1-yl]ethanone;[4-(4-methylpyrazole-1-carbonyl)-1,4-diazepan-1-yl]methanesulfinate;1-[4-(4-methylpyrazole-1-carbonyl)piperazin-1-yl]ethanone;[4-(4-methylpyrazole-1-carbonyl)piperazin-1-yl]methanesulfinate;[4-(4-methylpyrazole-1-carbonyl)piperazin-1-yl]-phenylmethanone

C114H160N36O16S2-2 — CID 162099203

About (4-benzyl-1,4-diazepan-1-yl)-(4-methylpyrazol-1-yl)methanone;(4-benzylpiperazin-1-yl)-(4-methylpyrazol-1-yl)methanone;(4-methyl-1,4-diazepan-1-yl)-(4-methylpyrazol-1-yl)methanone;(4-methylpiperazin-1-yl)-(4-methylpyrazol-1-yl)methanone;1-[4-(4-methylpyrazole-1-carbonyl)-1,4-diazepan-1-yl]ethanone;[4-(4-methylpyrazole-1-carbonyl)-1,4-diazepan-1-yl]methanesulfinate;1-[4-(4-methylpyrazole-1-carbonyl)piperazin-1-yl]ethanone;[4-(4-methylpyrazole-1-carbonyl)piperazin-1-yl]methanesulfinate;[4-(4-methylpyrazole-1-carbonyl)piperazin-1-yl]-phenylmethanone

(4-benzyl-1,4-diazepan-1-yl)-(4-methylpyrazol-1-yl)methanone;(4-benzylpiperazin-1-yl)-(4-methylpyrazol-1-yl)methanone;(4-methyl-1,4-diazepan-1-yl)-(4-methylpyrazol-1-yl)methanone;(4-methylpiperazin-1-yl)-(4-methylpyrazol-1-yl)methanone;1-[4-(4-methylpyrazole-1-carbonyl)-1,4-diazepan-1-yl]ethanone;[4-(4-methylpyrazole-1-carbonyl)-1,4-diazepan-1-yl]methanesulfinate;1-[4-(4-methylpyrazole-1-carbonyl)piperazin-1-yl]ethanone;[4-(4-methylpyrazole-1-carbonyl)piperazin-1-yl]methanesulfinate;[4-(4-methylpyrazole-1-carbonyl)piperazin-1-yl]-phenylmethanone (PubChem CID 162099203) has the molecular formula C114H160N36O16S2-2 and a molecular weight of 2354.90 g/mol. Its IUPAC name is (4-benzyl-1,4-diazepan-1-yl)-(4-methylpyrazol-1-yl)methanone;(4-benzylpiperazin-1-yl)-(4-methylpyrazol-1-yl)methanone;(4-methyl-1,4-diazepan-1-yl)-(4-methylpyrazol-1-yl)methanone;(4-methylpiperazin-1-yl)-(4-methylpyrazol-1-yl)methanone;1-[4-(4-methylpyrazole-1-carbonyl)-1,4-diazepan-1-yl]ethanone;[4-(4-methylpyrazole-1-carbonyl)-1,4-diazepan-1-yl]methanesulfinate;1-[4-(4-methylpyrazole-1-carbonyl)piperazin-1-yl]ethanone;[4-(4-methylpyrazole-1-carbonyl)piperazin-1-yl]methanesulfinate;[4-(4-methylpyrazole-1-carbonyl)piperazin-1-yl]-phenylmethanone.

Molecular Properties

• Compound Name: (4-benzyl-1,4-diazepan-1-yl)-(4-methylpyrazol-1-yl)methanone;(4-benzylpiperazin-1-yl)-(4-methylpyrazol-1-yl)methanone;(4-methyl-1,4-diazepan-1-yl)-(4-methylpyrazol-1-yl)methanone;(4-methylpiperazin-1-yl)-(4-methylpyrazol-1-yl)methanone;1-[4-(4-methylpyrazole-1-carbonyl)-1,4-diazepan-1-yl]ethanone;[4-(4-methylpyrazole-1-carbonyl)-1,4-diazepan-1-yl]methanesulfinate;1-[4-(4-methylpyrazole-1-carbonyl)piperazin-1-yl]ethanone;[4-(4-methylpyrazole-1-carbonyl)piperazin-1-yl]methanesulfinate;[4-(4-methylpyrazole-1-carbonyl)piperazin-1-yl]-phenylmethanone
• PubChem CID: 162099203
• Molecular Formula: C114H160N36O16S2-2
• Molecular Weight: 2354.90 g/mol
• Exact Mass: 2353.23
• IUPAC Name: (4-benzyl-1,4-diazepan-1-yl)-(4-methylpyrazol-1-yl)methanone;(4-benzylpiperazin-1-yl)-(4-methylpyrazol-1-yl)methanone;(4-methyl-1,4-diazepan-1-yl)-(4-methylpyrazol-1-yl)methanone;(4-methylpiperazin-1-yl)-(4-methylpyrazol-1-yl)methanone;1-[4-(4-methylpyrazole-1-carbonyl)-1,4-diazepan-1-yl]ethanone;[4-(4-methylpyrazole-1-carbonyl)-1,4-diazepan-1-yl]methanesulfinate;1-[4-(4-methylpyrazole-1-carbonyl)piperazin-1-yl]ethanone;[4-(4-methylpyrazole-1-carbonyl)piperazin-1-yl]methanesulfinate;[4-(4-methylpyrazole-1-carbonyl)piperazin-1-yl]-phenylmethanone
• SMILES: CC(=O)N1CCCN(C(=O)n2cc(C)cn2)CC1.CC(=O)N1CCN(C(=O)n2cc(C)cn2)CC1.Cc1cnn(C(=O)N2CCCN(C)CC2)c1.Cc1cnn(C(=O)N2CCCN(CS(=O)[O-])CC2)c1.Cc1cnn(C(=O)N2CCCN(Cc3ccccc3)CC2)c1.Cc1cnn(C(=O)N2CCN(C(=O)c3ccccc3)CC2)c1.Cc1cnn(C(=O)N2CCN(C)CC2)c1.Cc1cnn(C(=O)N2CCN(CS(=O)[O-])CC2)c1.Cc1cnn(C(=O)N2CCN(Cc3ccccc3)CC2)c1
• InChI: InChI=1S/C17H22N4O.C16H18N4O2.C16H20N4O.C12H18N4O2.C11H18N4O3S.C11H16N4O2.C11H18N4O.C10H16N4O3S.C10H16N4O/c1-15-12-18-21(13-15)17(22)20-9-5-8-19(10-11-20)14-16-6-3-2-4-7-16;1-13-11-17-20(12-13)16(22)19-9-7-18(8-10-19)15(21)14-5-3-2-4-6-14;1-14-11-17-20(12-14)16(21)19-9-7-18(8-10-19)13-15-5-3-2-4-6-15;1-10-8-13-16(9-10)12(18)15-5-3-4-14(6-7-15)11(2)17;1-10-7-12-15(8-10)11(16)14-4-2-3-13(5-6-14)9-19(17)18;1-9-7-12-15(8-9)11(17)14-5-3-13(4-6-14)10(2)16;1-10-8-12-15(9-10)11(16)14-5-3-4-13(2)6-7-14;1-9-6-11-14(7-9)10(15)13-4-2-12(3-5-13)8-18(16)17;1-9-7-11-14(8-9)10(15)13-5-3-12(2)4-6-13/h2-4,6-7,12-13H,5,8-11,14H2,1H3;2-6,11-12H,7-10H2,1H3;2-6,11-12H,7-10,13H2,1H3;8-9H,3-7H2,1-2H3;7-8H,2-6,9H2,1H3,(H,17,18);7-8H,3-6H2,1-2H3;8-9H,3-7H2,1-2H3;6-7H,2-5,8H2,1H3,(H,16,17);7-8H,3-6H2,1-2H3/p-2
• InChIKey: ZWCGEIICQZLXHE-UHFFFAOYSA-L
• XLogP: 7.82
• TPSA: 503.80 Ų
• H-Bond Acceptors: 40
• Rotatable Bonds: 9
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2354.90
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-benzyl-1,4-diazepan-1-yl)-(4-methylpyrazol-1-yl)methanone;(4-benzylpiperazin-1-yl)-(4-methylpyrazol-1-yl)methanone;(4-methyl-1,4-diazepan-1-yl)-(4-methylpyrazol-1-yl)methanone;(4-methylpiperazin-1-yl)-(4-methylpyrazol-1-yl)methanone;1-[4-(4-methylpyrazole-1-carbonyl)-1,4-diazepan-1-yl]ethanone;[4-(4-methylpyrazole-1-carbonyl)-1,4-diazepan-1-yl]methanesulfinate;1-[4-(4-methylpyrazole-1-carbonyl)piperazin-1-yl]ethanone;[4-(4-methylpyrazole-1-carbonyl)piperazin-1-yl]methanesulfinate;[4-(4-methylpyrazole-1-carbonyl)piperazin-1-yl]-phenylmethanone?

The IUPAC name of (4-benzyl-1,4-diazepan-1-yl)-(4-methylpyrazol-1-yl)methanone;(4-benzylpiperazin-1-yl)-(4-methylpyrazol-1-yl)methanone;(4-methyl-1,4-diazepan-1-yl)-(4-methylpyrazol-1-yl)methanone;(4-methylpiperazin-1-yl)-(4-methylpyrazol-1-yl)methanone;1-[4-(4-methylpyrazole-1-carbonyl)-1,4-diazepan-1-yl]ethanone;[4-(4-methylpyrazole-1-carbonyl)-1,4-diazepan-1-yl]methanesulfinate;1-[4-(4-methylpyrazole-1-carbonyl)piperazin-1-yl]ethanone;[4-(4-methylpyrazole-1-carbonyl)piperazin-1-yl]methanesulfinate;[4-(4-methylpyrazole-1-carbonyl)piperazin-1-yl]-phenylmethanone (CID 162099203) is (4-benzyl-1,4-diazepan-1-yl)-(4-methylpyrazol-1-yl)methanone;(4-benzylpiperazin-1-yl)-(4-methylpyrazol-1-yl)methanone;(4-methyl-1,4-diazepan-1-yl)-(4-methylpyrazol-1-yl)methanone;(4-methylpiperazin-1-yl)-(4-methylpyrazol-1-yl)methanone;1-[4-(4-methylpyrazole-1-carbonyl)-1,4-diazepan-1-yl]ethanone;[4-(4-methylpyrazole-1-carbonyl)-1,4-diazepan-1-yl]methanesulfinate;1-[4-(4-methylpyrazole-1-carbonyl)piperazin-1-yl]ethanone;[4-(4-methylpyrazole-1-carbonyl)piperazin-1-yl]methanesulfinate;[4-(4-methylpyrazole-1-carbonyl)piperazin-1-yl]-phenylmethanone.

What is the SMILES notation for (4-benzyl-1,4-diazepan-1-yl)-(4-methylpyrazol-1-yl)methanone;(4-benzylpiperazin-1-yl)-(4-methylpyrazol-1-yl)methanone;(4-methyl-1,4-diazepan-1-yl)-(4-methylpyrazol-1-yl)methanone;(4-methylpiperazin-1-yl)-(4-methylpyrazol-1-yl)methanone;1-[4-(4-methylpyrazole-1-carbonyl)-1,4-diazepan-1-yl]ethanone;[4-(4-methylpyrazole-1-carbonyl)-1,4-diazepan-1-yl]methanesulfinate;1-[4-(4-methylpyrazole-1-carbonyl)piperazin-1-yl]ethanone;[4-(4-methylpyrazole-1-carbonyl)piperazin-1-yl]methanesulfinate;[4-(4-methylpyrazole-1-carbonyl)piperazin-1-yl]-phenylmethanone?

The canonical SMILES for (4-benzyl-1,4-diazepan-1-yl)-(4-methylpyrazol-1-yl)methanone;(4-benzylpiperazin-1-yl)-(4-methylpyrazol-1-yl)methanone;(4-methyl-1,4-diazepan-1-yl)-(4-methylpyrazol-1-yl)methanone;(4-methylpiperazin-1-yl)-(4-methylpyrazol-1-yl)methanone;1-[4-(4-methylpyrazole-1-carbonyl)-1,4-diazepan-1-yl]ethanone;[4-(4-methylpyrazole-1-carbonyl)-1,4-diazepan-1-yl]methanesulfinate;1-[4-(4-methylpyrazole-1-carbonyl)piperazin-1-yl]ethanone;[4-(4-methylpyrazole-1-carbonyl)piperazin-1-yl]methanesulfinate;[4-(4-methylpyrazole-1-carbonyl)piperazin-1-yl]-phenylmethanone is CC(=O)N1CCCN(C(=O)n2cc(C)cn2)CC1.CC(=O)N1CCN(C(=O)n2cc(C)cn2)CC1.Cc1cnn(C(=O)N2CCCN(C)CC2)c1.Cc1cnn(C(=O)N2CCCN(CS(=O)[O-])CC2)c1.Cc1cnn(C(=O)N2CCCN(Cc3ccccc3)CC2)c1.Cc1cnn(C(=O)N2CCN(C(=O)c3ccccc3)CC2)c1.Cc1cnn(C(=O)N2CCN(C)CC2)c1.Cc1cnn(C(=O)N2CCN(CS(=O)[O-])CC2)c1.Cc1cnn(C(=O)N2CCN(Cc3ccccc3)CC2)c1.

What is the InChIKey of (4-benzyl-1,4-diazepan-1-yl)-(4-methylpyrazol-1-yl)methanone;(4-benzylpiperazin-1-yl)-(4-methylpyrazol-1-yl)methanone;(4-methyl-1,4-diazepan-1-yl)-(4-methylpyrazol-1-yl)methanone;(4-methylpiperazin-1-yl)-(4-methylpyrazol-1-yl)methanone;1-[4-(4-methylpyrazole-1-carbonyl)-1,4-diazepan-1-yl]ethanone;[4-(4-methylpyrazole-1-carbonyl)-1,4-diazepan-1-yl]methanesulfinate;1-[4-(4-methylpyrazole-1-carbonyl)piperazin-1-yl]ethanone;[4-(4-methylpyrazole-1-carbonyl)piperazin-1-yl]methanesulfinate;[4-(4-methylpyrazole-1-carbonyl)piperazin-1-yl]-phenylmethanone?

The InChIKey is ZWCGEIICQZLXHE-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H22N4O.C16H18N4O2.C16H20N4O.C12H18N4O2.C11H18N4O3S.C11H16N4O2.C11H18N4O.C10H16N4O3S.C10H16N4O/c1-15-12-18-21(13-15)17(22)20-9-5-8-19(10-11-20)14-16-6-3-2-4-7-16;1-13-11-17-20(12-13)16(22)19-9-7-18(8-10-19)15(21)14-5-3-2-4-6-14;1-14-11-17-20(12-14)16(21)19-9-7-18(8-10-19)13-15-5-3-2-4-6-15;1-10-8-13-16(9-10)12(18)15-5-3-4-14(6-7-15)11(2)17;1-10-7-12-15(8-10)11(16)14-4-2-3-13(5-6-14)9-19(17)18;1-9-7-12-15(8-9)11(17)14-5-3-13(4-6-14)10(2)16;1-10-8-12-15(9-10)11(16)14-5-3-4-13(2)6-7-14;1-9-6-11-14(7-9)10(15)13-4-2-12(3-5-13)8-18(16)17;1-9-7-11-14(8-9)10(15)13-5-3-12(2)4-6-13/h2-4,6-7,12-13H,5,8-11,14H2,1H3;2-6,11-12H,7-10H2,1H3;2-6,11-12H,7-10,13H2,1H3;8-9H,3-7H2,1-2H3;7-8H,2-6,9H2,1H3,(H,17,18);7-8H,3-6H2,1-2H3;8-9H,3-7H2,1-2H3;6-7H,2-5,8H2,1H3,(H,16,17);7-8H,3-6H2,1-2H3/p-2.

What are the key properties of (4-benzyl-1,4-diazepan-1-yl)-(4-methylpyrazol-1-yl)methanone;(4-benzylpiperazin-1-yl)-(4-methylpyrazol-1-yl)methanone;(4-methyl-1,4-diazepan-1-yl)-(4-methylpyrazol-1-yl)methanone;(4-methylpiperazin-1-yl)-(4-methylpyrazol-1-yl)methanone;1-[4-(4-methylpyrazole-1-carbonyl)-1,4-diazepan-1-yl]ethanone;[4-(4-methylpyrazole-1-carbonyl)-1,4-diazepan-1-yl]methanesulfinate;1-[4-(4-methylpyrazole-1-carbonyl)piperazin-1-yl]ethanone;[4-(4-methylpyrazole-1-carbonyl)piperazin-1-yl]methanesulfinate;[4-(4-methylpyrazole-1-carbonyl)piperazin-1-yl]-phenylmethanone?

(4-benzyl-1,4-diazepan-1-yl)-(4-methylpyrazol-1-yl)methanone;(4-benzylpiperazin-1-yl)-(4-methylpyrazol-1-yl)methanone;(4-methyl-1,4-diazepan-1-yl)-(4-methylpyrazol-1-yl)methanone;(4-methylpiperazin-1-yl)-(4-methylpyrazol-1-yl)methanone;1-[4-(4-methylpyrazole-1-carbonyl)-1,4-diazepan-1-yl]ethanone;[4-(4-methylpyrazole-1-carbonyl)-1,4-diazepan-1-yl]methanesulfinate;1-[4-(4-methylpyrazole-1-carbonyl)piperazin-1-yl]ethanone;[4-(4-methylpyrazole-1-carbonyl)piperazin-1-yl]methanesulfinate;[4-(4-methylpyrazole-1-carbonyl)piperazin-1-yl]-phenylmethanone has a molecular weight of 2354.90 g/mol, XLogP of 7.82, 9 rotatable bonds, 0 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for (4-benzyl-1,4-diazepan-1-yl)-(4-methylpyrazol-1-yl)methanone;(4-benzylpiperazin-1-yl)-(4-methylpyrazol-1-yl)methanone;(4-methyl-1,4-diazepan-1-yl)-(4-methylpyrazol-1-yl)methanone;(4-methylpiperazin-1-yl)-(4-methylpyrazol-1-yl)methanone;1-[4-(4-methylpyrazole-1-carbonyl)-1,4-diazepan-1-yl]ethanone;[4-(4-methylpyrazole-1-carbonyl)-1,4-diazepan-1-yl]methanesulfinate;1-[4-(4-methylpyrazole-1-carbonyl)piperazin-1-yl]ethanone;[4-(4-methylpyrazole-1-carbonyl)piperazin-1-yl]methanesulfinate;[4-(4-methylpyrazole-1-carbonyl)piperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 162099203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).