[4-[6-(3-amino-1-iminobut-2-en-2-yl)-4-butyl-3-pyridinyl]-5-ethenyl-1H-pyrazol-3-yl]-(azetidin-1-yl)methanone;1-[5-[[cyclohexen-1-yl-(5-methyl-1H-pyrazol-4-yl)methylidene]amino]-1H-indazol-3-yl]-2-[2-(dimethylamino)ethoxy]ethanone;N,N-dimethyl-7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine-1-carboxamide;2-hydroxy-1-[7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]ethanone;[(3R)-3-methylpiperidin-1-yl]-[7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]methanone

C112H127N29O7 — CID 157059107

About [4-[6-(3-amino-1-iminobut-2-en-2-yl)-4-butyl-3-pyridinyl]-5-ethenyl-1H-pyrazol-3-yl]-(azetidin-1-yl)methanone;1-[5-[[cyclohexen-1-yl-(5-methyl-1H-pyrazol-4-yl)methylidene]amino]-1H-indazol-3-yl]-2-[2-(dimethylamino)ethoxy]ethanone;N,N-dimethyl-7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine-1-carboxamide;2-hydroxy-1-[7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]ethanone;[(3R)-3-methylpiperidin-1-yl]-[7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]methanone

[4-[6-(3-amino-1-iminobut-2-en-2-yl)-4-butyl-3-pyridinyl]-5-ethenyl-1H-pyrazol-3-yl]-(azetidin-1-yl)methanone;1-[5-[[cyclohexen-1-yl-(5-methyl-1H-pyrazol-4-yl)methylidene]amino]-1H-indazol-3-yl]-2-[2-(dimethylamino)ethoxy]ethanone;N,N-dimethyl-7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine-1-carboxamide;2-hydroxy-1-[7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]ethanone;[(3R)-3-methylpiperidin-1-yl]-[7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]methanone (PubChem CID 157059107) has the molecular formula C112H127N29O7 and a molecular weight of 1991.44 g/mol. Its IUPAC name is [4-[6-(3-amino-1-iminobut-2-en-2-yl)-4-butyl-3-pyridinyl]-5-ethenyl-1H-pyrazol-3-yl]-(azetidin-1-yl)methanone;1-[5-[[cyclohexen-1-yl-(5-methyl-1H-pyrazol-4-yl)methylidene]amino]-1H-indazol-3-yl]-2-[2-(dimethylamino)ethoxy]ethanone;N,N-dimethyl-7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine-1-carboxamide;2-hydroxy-1-[7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]ethanone;[(3R)-3-methylpiperidin-1-yl]-[7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-[6-(3-amino-1-iminobut-2-en-2-yl)-4-butyl-3-pyridinyl]-5-ethenyl-1H-pyrazol-3-yl]-(azetidin-1-yl)methanone;1-[5-[[cyclohexen-1-yl-(5-methyl-1H-pyrazol-4-yl)methylidene]amino]-1H-indazol-3-yl]-2-[2-(dimethylamino)ethoxy]ethanone;N,N-dimethyl-7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine-1-carboxamide;2-hydroxy-1-[7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]ethanone;[(3R)-3-methylpiperidin-1-yl]-[7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]methanone
• PubChem CID: 157059107
• Molecular Formula: C112H127N29O7
• Molecular Weight: 1991.44 g/mol
• Exact Mass: 1990.05
• IUPAC Name: [4-[6-(3-amino-1-iminobut-2-en-2-yl)-4-butyl-3-pyridinyl]-5-ethenyl-1H-pyrazol-3-yl]-(azetidin-1-yl)methanone;1-[5-[[cyclohexen-1-yl-(5-methyl-1H-pyrazol-4-yl)methylidene]amino]-1H-indazol-3-yl]-2-[2-(dimethylamino)ethoxy]ethanone;N,N-dimethyl-7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine-1-carboxamide;2-hydroxy-1-[7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]ethanone;[(3R)-3-methylpiperidin-1-yl]-[7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]methanone
• SMILES: Cc1[nH]ncc1-c1nc2ccc3[nH]nc(C(=O)CO)c3c2c2c1CCCC2.Cc1[nH]ncc1-c1nc2ccc3[nH]nc(C(=O)N(C)C)c3c2c2c1CCCC2.Cc1[nH]ncc1-c1nc2ccc3[nH]nc(C(=O)N4CCC[C@@H](C)C4)c3c2c2c1CCCC2.Cc1[nH]ncc1/C(=N/c1ccc2[nH]nc(C(=O)COCCN(C)C)c2c1)C1=CCCCC1.[H]/N=C/C(=C(C)N)c1cc(CCCC)c(-c2c(C(=O)N3CCC3)n[nH]c2C=C)cn1
• InChI: InChI=1S/C25H28N6O.C24H30N6O2.C22H28N6O.C21H22N6O.C20H19N5O2/c1-14-6-5-11-31(13-14)25(32)24-22-20(29-30-24)10-9-19-21(22)16-7-3-4-8-17(16)23(27-19)18-12-26-28-15(18)2;1-16-20(14-25-27-16)23(17-7-5-4-6-8-17)26-18-9-10-21-19(13-18)24(29-28-21)22(31)15-32-12-11-30(2)3;1-4-6-8-15-11-19(16(12-23)14(3)24)25-13-17(15)20-18(5-2)26-27-21(20)22(29)28-9-7-10-28;1-11-14(10-22-24-11)19-13-7-5-4-6-12(13)17-15(23-19)8-9-16-18(17)20(26-25-16)21(28)27(2)3;1-10-13(8-21-23-10)19-12-5-3-2-4-11(12)17-14(22-19)6-7-15-18(17)20(25-24-15)16(27)9-26/h9-10,12,14H,3-8,11,13H2,1-2H3,(H,26,28)(H,29,30);7,9-10,13-14H,4-6,8,11-12,15H2,1-3H3,(H,25,27)(H,28,29);5,11-13,23H,2,4,6-10,24H2,1,3H3,(H,26,27);8-10H,4-7H2,1-3H3,(H,22,24)(H,25,26);6-8,26H,2-5,9H2,1H3,(H,21,23)(H,24,25)/b;26-23+;16-14?,23-12+;;/t14-;;;;/m1..../s1
• InChIKey: YLKSXOIJPCPORA-VHEZPNAFSA-N
• XLogP: 18.43
• TPSA: 499.68 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 24
• Rotatable Bonds: 24
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1991.44
LogP ≤ 5	18.43
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[6-(3-amino-1-iminobut-2-en-2-yl)-4-butyl-3-pyridinyl]-5-ethenyl-1H-pyrazol-3-yl]-(azetidin-1-yl)methanone;1-[5-[[cyclohexen-1-yl-(5-methyl-1H-pyrazol-4-yl)methylidene]amino]-1H-indazol-3-yl]-2-[2-(dimethylamino)ethoxy]ethanone;N,N-dimethyl-7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine-1-carboxamide;2-hydroxy-1-[7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]ethanone;[(3R)-3-methylpiperidin-1-yl]-[7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]methanone?

The IUPAC name of [4-[6-(3-amino-1-iminobut-2-en-2-yl)-4-butyl-3-pyridinyl]-5-ethenyl-1H-pyrazol-3-yl]-(azetidin-1-yl)methanone;1-[5-[[cyclohexen-1-yl-(5-methyl-1H-pyrazol-4-yl)methylidene]amino]-1H-indazol-3-yl]-2-[2-(dimethylamino)ethoxy]ethanone;N,N-dimethyl-7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine-1-carboxamide;2-hydroxy-1-[7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]ethanone;[(3R)-3-methylpiperidin-1-yl]-[7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]methanone (CID 157059107) is [4-[6-(3-amino-1-iminobut-2-en-2-yl)-4-butyl-3-pyridinyl]-5-ethenyl-1H-pyrazol-3-yl]-(azetidin-1-yl)methanone;1-[5-[[cyclohexen-1-yl-(5-methyl-1H-pyrazol-4-yl)methylidene]amino]-1H-indazol-3-yl]-2-[2-(dimethylamino)ethoxy]ethanone;N,N-dimethyl-7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine-1-carboxamide;2-hydroxy-1-[7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]ethanone;[(3R)-3-methylpiperidin-1-yl]-[7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]methanone.

What is the SMILES notation for [4-[6-(3-amino-1-iminobut-2-en-2-yl)-4-butyl-3-pyridinyl]-5-ethenyl-1H-pyrazol-3-yl]-(azetidin-1-yl)methanone;1-[5-[[cyclohexen-1-yl-(5-methyl-1H-pyrazol-4-yl)methylidene]amino]-1H-indazol-3-yl]-2-[2-(dimethylamino)ethoxy]ethanone;N,N-dimethyl-7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine-1-carboxamide;2-hydroxy-1-[7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]ethanone;[(3R)-3-methylpiperidin-1-yl]-[7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]methanone?

The canonical SMILES for [4-[6-(3-amino-1-iminobut-2-en-2-yl)-4-butyl-3-pyridinyl]-5-ethenyl-1H-pyrazol-3-yl]-(azetidin-1-yl)methanone;1-[5-[[cyclohexen-1-yl-(5-methyl-1H-pyrazol-4-yl)methylidene]amino]-1H-indazol-3-yl]-2-[2-(dimethylamino)ethoxy]ethanone;N,N-dimethyl-7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine-1-carboxamide;2-hydroxy-1-[7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]ethanone;[(3R)-3-methylpiperidin-1-yl]-[7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]methanone is Cc1[nH]ncc1-c1nc2ccc3[nH]nc(C(=O)CO)c3c2c2c1CCCC2.Cc1[nH]ncc1-c1nc2ccc3[nH]nc(C(=O)N(C)C)c3c2c2c1CCCC2.Cc1[nH]ncc1-c1nc2ccc3[nH]nc(C(=O)N4CCC[C@@H](C)C4)c3c2c2c1CCCC2.Cc1[nH]ncc1/C(=N/c1ccc2[nH]nc(C(=O)COCCN(C)C)c2c1)C1=CCCCC1.[H]/N=C/C(=C(C)N)c1cc(CCCC)c(-c2c(C(=O)N3CCC3)n[nH]c2C=C)cn1.

What is the InChIKey of [4-[6-(3-amino-1-iminobut-2-en-2-yl)-4-butyl-3-pyridinyl]-5-ethenyl-1H-pyrazol-3-yl]-(azetidin-1-yl)methanone;1-[5-[[cyclohexen-1-yl-(5-methyl-1H-pyrazol-4-yl)methylidene]amino]-1H-indazol-3-yl]-2-[2-(dimethylamino)ethoxy]ethanone;N,N-dimethyl-7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine-1-carboxamide;2-hydroxy-1-[7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]ethanone;[(3R)-3-methylpiperidin-1-yl]-[7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]methanone?

The InChIKey is YLKSXOIJPCPORA-VHEZPNAFSA-N. The full InChI is InChI=1S/C25H28N6O.C24H30N6O2.C22H28N6O.C21H22N6O.C20H19N5O2/c1-14-6-5-11-31(13-14)25(32)24-22-20(29-30-24)10-9-19-21(22)16-7-3-4-8-17(16)23(27-19)18-12-26-28-15(18)2;1-16-20(14-25-27-16)23(17-7-5-4-6-8-17)26-18-9-10-21-19(13-18)24(29-28-21)22(31)15-32-12-11-30(2)3;1-4-6-8-15-11-19(16(12-23)14(3)24)25-13-17(15)20-18(5-2)26-27-21(20)22(29)28-9-7-10-28;1-11-14(10-22-24-11)19-13-7-5-4-6-12(13)17-15(23-19)8-9-16-18(17)20(26-25-16)21(28)27(2)3;1-10-13(8-21-23-10)19-12-5-3-2-4-11(12)17-14(22-19)6-7-15-18(17)20(25-24-15)16(27)9-26/h9-10,12,14H,3-8,11,13H2,1-2H3,(H,26,28)(H,29,30);7,9-10,13-14H,4-6,8,11-12,15H2,1-3H3,(H,25,27)(H,28,29);5,11-13,23H,2,4,6-10,24H2,1,3H3,(H,26,27);8-10H,4-7H2,1-3H3,(H,22,24)(H,25,26);6-8,26H,2-5,9H2,1H3,(H,21,23)(H,24,25)/b;26-23+;16-14?,23-12+;;/t14-;;;;/m1..../s1.

What are the key properties of [4-[6-(3-amino-1-iminobut-2-en-2-yl)-4-butyl-3-pyridinyl]-5-ethenyl-1H-pyrazol-3-yl]-(azetidin-1-yl)methanone;1-[5-[[cyclohexen-1-yl-(5-methyl-1H-pyrazol-4-yl)methylidene]amino]-1H-indazol-3-yl]-2-[2-(dimethylamino)ethoxy]ethanone;N,N-dimethyl-7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine-1-carboxamide;2-hydroxy-1-[7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]ethanone;[(3R)-3-methylpiperidin-1-yl]-[7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]methanone?

[4-[6-(3-amino-1-iminobut-2-en-2-yl)-4-butyl-3-pyridinyl]-5-ethenyl-1H-pyrazol-3-yl]-(azetidin-1-yl)methanone;1-[5-[[cyclohexen-1-yl-(5-methyl-1H-pyrazol-4-yl)methylidene]amino]-1H-indazol-3-yl]-2-[2-(dimethylamino)ethoxy]ethanone;N,N-dimethyl-7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine-1-carboxamide;2-hydroxy-1-[7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]ethanone;[(3R)-3-methylpiperidin-1-yl]-[7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]methanone has a molecular weight of 1991.44 g/mol, XLogP of 18.43, 24 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[6-(3-amino-1-iminobut-2-en-2-yl)-4-butyl-3-pyridinyl]-5-ethenyl-1H-pyrazol-3-yl]-(azetidin-1-yl)methanone;1-[5-[[cyclohexen-1-yl-(5-methyl-1H-pyrazol-4-yl)methylidene]amino]-1H-indazol-3-yl]-2-[2-(dimethylamino)ethoxy]ethanone;N,N-dimethyl-7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine-1-carboxamide;2-hydroxy-1-[7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]ethanone;[(3R)-3-methylpiperidin-1-yl]-[7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]methanone is sourced from PubChem (CID 157059107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).