3-[3-[[4-(butanoylamino)benzoyl]amino]anilino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;3-[3-[[4-[[(E)-but-2-enoyl]amino]benzoyl]amino]anilino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;3-[4-[[3-[[(E)-but-2-enoyl]amino]benzoyl]amino]anilino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;3-[4-[[4-[[(E)-but-2-enoyl]amino]benzoyl]amino]anilino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;ethane

C148H186N32O12 — CID 167675392

About 3-[3-[[4-(butanoylamino)benzoyl]amino]anilino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;3-[3-[[4-[[(E)-but-2-enoyl]amino]benzoyl]amino]anilino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;3-[4-[[3-[[(E)-but-2-enoyl]amino]benzoyl]amino]anilino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;3-[4-[[4-[[(E)-but-2-enoyl]amino]benzoyl]amino]anilino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;ethane

3-[3-[[4-(butanoylamino)benzoyl]amino]anilino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;3-[3-[[4-[[(E)-but-2-enoyl]amino]benzoyl]amino]anilino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;3-[4-[[3-[[(E)-but-2-enoyl]amino]benzoyl]amino]anilino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;3-[4-[[4-[[(E)-but-2-enoyl]amino]benzoyl]amino]anilino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;ethane (PubChem CID 167675392) has the molecular formula C148H186N32O12 and a molecular weight of 2605.33 g/mol. Its IUPAC name is 3-[3-[[4-(butanoylamino)benzoyl]amino]anilino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;3-[3-[[4-[[(E)-but-2-enoyl]amino]benzoyl]amino]anilino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;3-[4-[[3-[[(E)-but-2-enoyl]amino]benzoyl]amino]anilino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;3-[4-[[4-[[(E)-but-2-enoyl]amino]benzoyl]amino]anilino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;ethane.

Molecular Properties

• Compound Name: 3-[3-[[4-(butanoylamino)benzoyl]amino]anilino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;3-[3-[[4-[[(E)-but-2-enoyl]amino]benzoyl]amino]anilino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;3-[4-[[3-[[(E)-but-2-enoyl]amino]benzoyl]amino]anilino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;3-[4-[[4-[[(E)-but-2-enoyl]amino]benzoyl]amino]anilino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;ethane
• PubChem CID: 167675392
• Molecular Formula: C148H186N32O12
• Molecular Weight: 2605.33 g/mol
• Exact Mass: 2603.49
• IUPAC Name: 3-[3-[[4-(butanoylamino)benzoyl]amino]anilino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;3-[3-[[4-[[(E)-but-2-enoyl]amino]benzoyl]amino]anilino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;3-[4-[[3-[[(E)-but-2-enoyl]amino]benzoyl]amino]anilino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;3-[4-[[4-[[(E)-but-2-enoyl]amino]benzoyl]amino]anilino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;ethane
• SMILES: C/C=C/C(=O)Nc1ccc(C(=O)Nc2ccc(Nc3n[nH]c4c3CN(C(=O)N[C@H](CN(C)C)c3ccccc3)C4(C)C)cc2)cc1.C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3n[nH]c4c3CN(C(=O)N[C@H](CN(C)C)c3ccccc3)C4(C)C)c2)cc1.C/C=C/C(=O)Nc1cccc(C(=O)Nc2ccc(Nc3n[nH]c4c3CN(C(=O)N[C@H](CN(C)C)c3ccccc3)C4(C)C)cc2)c1.CC.CC.CC.CC.CCCC(=O)Nc1ccc(C(=O)Nc2cccc(Nc3n[nH]c4c3CN(C(=O)N[C@H](CN(C)C)c3ccccc3)C4(C)C)c2)cc1
• InChI: InChI=1S/C35H42N8O3.3C35H40N8O3.4C2H6/c2*1-6-11-30(44)36-25-18-16-24(17-19-25)33(45)38-27-15-10-14-26(20-27)37-32-28-21-43(35(2,3)31(28)40-41-32)34(46)39-29(22-42(4)5)23-12-8-7-9-13-23;1-6-11-30(44)36-27-15-10-14-24(20-27)33(45)38-26-18-16-25(17-19-26)37-32-28-21-43(35(2,3)31(28)40-41-32)34(46)39-29(22-42(4)5)23-12-8-7-9-13-23;1-6-10-30(44)36-25-15-13-24(14-16-25)33(45)38-27-19-17-26(18-20-27)37-32-28-21-43(35(2,3)31(28)40-41-32)34(46)39-29(22-42(4)5)23-11-8-7-9-12-23;4*1-2/h7-10,12-20,29H,6,11,21-22H2,1-5H3,(H,36,44)(H,38,45)(H,39,46)(H2,37,40,41);3*6-20,29H,21-22H2,1-5H3,(H,36,44)(H,38,45)(H,39,46)(H2,37,40,41);4*1-2H3/b;2*11-6+;10-6+;;;;/t4*29-;;;;/m1111..../s1
• InChIKey: USUBFFRWCXXFNB-LQFJFFQOSA-N
• XLogP: 28.26
• TPSA: 537.96 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 24
• Rotatable Bonds: 41
• Heavy Atoms: 192
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2605.33
LogP ≤ 5	28.26
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[4-(butanoylamino)benzoyl]amino]anilino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;3-[3-[[4-[[(E)-but-2-enoyl]amino]benzoyl]amino]anilino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;3-[4-[[3-[[(E)-but-2-enoyl]amino]benzoyl]amino]anilino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;3-[4-[[4-[[(E)-but-2-enoyl]amino]benzoyl]amino]anilino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;ethane?

The IUPAC name of 3-[3-[[4-(butanoylamino)benzoyl]amino]anilino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;3-[3-[[4-[[(E)-but-2-enoyl]amino]benzoyl]amino]anilino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;3-[4-[[3-[[(E)-but-2-enoyl]amino]benzoyl]amino]anilino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;3-[4-[[4-[[(E)-but-2-enoyl]amino]benzoyl]amino]anilino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;ethane (CID 167675392) is 3-[3-[[4-(butanoylamino)benzoyl]amino]anilino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;3-[3-[[4-[[(E)-but-2-enoyl]amino]benzoyl]amino]anilino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;3-[4-[[3-[[(E)-but-2-enoyl]amino]benzoyl]amino]anilino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;3-[4-[[4-[[(E)-but-2-enoyl]amino]benzoyl]amino]anilino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;ethane.

What is the SMILES notation for 3-[3-[[4-(butanoylamino)benzoyl]amino]anilino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;3-[3-[[4-[[(E)-but-2-enoyl]amino]benzoyl]amino]anilino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;3-[4-[[3-[[(E)-but-2-enoyl]amino]benzoyl]amino]anilino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;3-[4-[[4-[[(E)-but-2-enoyl]amino]benzoyl]amino]anilino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;ethane?

The canonical SMILES for 3-[3-[[4-(butanoylamino)benzoyl]amino]anilino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;3-[3-[[4-[[(E)-but-2-enoyl]amino]benzoyl]amino]anilino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;3-[4-[[3-[[(E)-but-2-enoyl]amino]benzoyl]amino]anilino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;3-[4-[[4-[[(E)-but-2-enoyl]amino]benzoyl]amino]anilino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;ethane is C/C=C/C(=O)Nc1ccc(C(=O)Nc2ccc(Nc3n[nH]c4c3CN(C(=O)N[C@H](CN(C)C)c3ccccc3)C4(C)C)cc2)cc1.C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3n[nH]c4c3CN(C(=O)N[C@H](CN(C)C)c3ccccc3)C4(C)C)c2)cc1.C/C=C/C(=O)Nc1cccc(C(=O)Nc2ccc(Nc3n[nH]c4c3CN(C(=O)N[C@H](CN(C)C)c3ccccc3)C4(C)C)cc2)c1.CC.CC.CC.CC.CCCC(=O)Nc1ccc(C(=O)Nc2cccc(Nc3n[nH]c4c3CN(C(=O)N[C@H](CN(C)C)c3ccccc3)C4(C)C)c2)cc1.

What is the InChIKey of 3-[3-[[4-(butanoylamino)benzoyl]amino]anilino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;3-[3-[[4-[[(E)-but-2-enoyl]amino]benzoyl]amino]anilino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;3-[4-[[3-[[(E)-but-2-enoyl]amino]benzoyl]amino]anilino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;3-[4-[[4-[[(E)-but-2-enoyl]amino]benzoyl]amino]anilino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;ethane?

The InChIKey is USUBFFRWCXXFNB-LQFJFFQOSA-N. The full InChI is InChI=1S/C35H42N8O3.3C35H40N8O3.4C2H6/c2*1-6-11-30(44)36-25-18-16-24(17-19-25)33(45)38-27-15-10-14-26(20-27)37-32-28-21-43(35(2,3)31(28)40-41-32)34(46)39-29(22-42(4)5)23-12-8-7-9-13-23;1-6-11-30(44)36-27-15-10-14-24(20-27)33(45)38-26-18-16-25(17-19-26)37-32-28-21-43(35(2,3)31(28)40-41-32)34(46)39-29(22-42(4)5)23-12-8-7-9-13-23;1-6-10-30(44)36-25-15-13-24(14-16-25)33(45)38-27-19-17-26(18-20-27)37-32-28-21-43(35(2,3)31(28)40-41-32)34(46)39-29(22-42(4)5)23-11-8-7-9-12-23;4*1-2/h7-10,12-20,29H,6,11,21-22H2,1-5H3,(H,36,44)(H,38,45)(H,39,46)(H2,37,40,41);3*6-20,29H,21-22H2,1-5H3,(H,36,44)(H,38,45)(H,39,46)(H2,37,40,41);4*1-2H3/b;2*11-6+;10-6+;;;;/t4*29-;;;;/m1111..../s1.

What are the key properties of 3-[3-[[4-(butanoylamino)benzoyl]amino]anilino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;3-[3-[[4-[[(E)-but-2-enoyl]amino]benzoyl]amino]anilino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;3-[4-[[3-[[(E)-but-2-enoyl]amino]benzoyl]amino]anilino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;3-[4-[[4-[[(E)-but-2-enoyl]amino]benzoyl]amino]anilino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;ethane?

3-[3-[[4-(butanoylamino)benzoyl]amino]anilino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;3-[3-[[4-[[(E)-but-2-enoyl]amino]benzoyl]amino]anilino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;3-[4-[[3-[[(E)-but-2-enoyl]amino]benzoyl]amino]anilino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;3-[4-[[4-[[(E)-but-2-enoyl]amino]benzoyl]amino]anilino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;ethane has a molecular weight of 2605.33 g/mol, XLogP of 28.26, 41 rotatable bonds, 20 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[4-(butanoylamino)benzoyl]amino]anilino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;3-[3-[[4-[[(E)-but-2-enoyl]amino]benzoyl]amino]anilino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;3-[4-[[3-[[(E)-but-2-enoyl]amino]benzoyl]amino]anilino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;3-[4-[[4-[[(E)-but-2-enoyl]amino]benzoyl]amino]anilino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;ethane is sourced from PubChem (CID 167675392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).