2-(4-aminopyrazol-1-yl)-1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;carbanide;1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-nitropyrazol-1-yl)ethanone;methanol;palladium

C52H83N6O7Pd- — CID 157081833

About 2-(4-aminopyrazol-1-yl)-1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;carbanide;1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-nitropyrazol-1-yl)ethanone;methanol;palladium

2-(4-aminopyrazol-1-yl)-1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;carbanide;1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-nitropyrazol-1-yl)ethanone;methanol;palladium (PubChem CID 157081833) has the molecular formula C52H83N6O7Pd- and a molecular weight of 1010.69 g/mol. Its IUPAC name is 2-(4-aminopyrazol-1-yl)-1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;carbanide;1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-nitropyrazol-1-yl)ethanone;methanol;palladium.

Molecular Properties

• Compound Name: 2-(4-aminopyrazol-1-yl)-1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;carbanide;1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-nitropyrazol-1-yl)ethanone;methanol;palladium
• PubChem CID: 157081833
• Molecular Formula: C52H83N6O7Pd-
• Molecular Weight: 1010.69 g/mol
• Exact Mass: 1009.54
• IUPAC Name: 2-(4-aminopyrazol-1-yl)-1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;carbanide;1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-nitropyrazol-1-yl)ethanone;methanol;palladium
• SMILES: CO.C[C@@]1(O)CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4cc(N)cn4)CC[C@@H]32)C1.C[C@@]1(O)CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4cc([N+](=O)[O-])cn4)CC[C@@H]32)C1.[CH3-].[Pd]
• InChI: InChI=1S/C25H37N3O4.C25H39N3O2.CH4O.CH3.Pd/c1-23(30)10-11-24(2)16(12-23)4-5-18-19-6-7-21(25(19,3)9-8-20(18)24)22(29)15-27-14-17(13-26-27)28(31)32;1-23(30)10-11-24(2)16(12-23)4-5-18-19-6-7-21(25(19,3)9-8-20(18)24)22(29)15-28-14-17(26)13-27-28;1-2;;/h13-14,16,18-21,30H,4-12,15H2,1-3H3;13-14,16,18-21,30H,4-12,15,26H2,1-3H3;2H,1H3;1H3;/q;;;-1;/t2*16-,18+,19+,20+,21-,23-,24+,25+;;;/m11.../s1
• InChIKey: WQXRSEYYRXQNHF-JWOHTTPTSA-N
• XLogP: 9.27
• TPSA: 199.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1010.69
LogP ≤ 5	9.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminopyrazol-1-yl)-1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;carbanide;1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-nitropyrazol-1-yl)ethanone;methanol;palladium?

The IUPAC name of 2-(4-aminopyrazol-1-yl)-1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;carbanide;1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-nitropyrazol-1-yl)ethanone;methanol;palladium (CID 157081833) is 2-(4-aminopyrazol-1-yl)-1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;carbanide;1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-nitropyrazol-1-yl)ethanone;methanol;palladium.

What is the SMILES notation for 2-(4-aminopyrazol-1-yl)-1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;carbanide;1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-nitropyrazol-1-yl)ethanone;methanol;palladium?

The canonical SMILES for 2-(4-aminopyrazol-1-yl)-1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;carbanide;1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-nitropyrazol-1-yl)ethanone;methanol;palladium is CO.C[C@@]1(O)CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4cc(N)cn4)CC[C@@H]32)C1.C[C@@]1(O)CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4cc([N+](=O)[O-])cn4)CC[C@@H]32)C1.[CH3-].[Pd].

What is the InChIKey of 2-(4-aminopyrazol-1-yl)-1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;carbanide;1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-nitropyrazol-1-yl)ethanone;methanol;palladium?

The InChIKey is WQXRSEYYRXQNHF-JWOHTTPTSA-N. The full InChI is InChI=1S/C25H37N3O4.C25H39N3O2.CH4O.CH3.Pd/c1-23(30)10-11-24(2)16(12-23)4-5-18-19-6-7-21(25(19,3)9-8-20(18)24)22(29)15-27-14-17(13-26-27)28(31)32;1-23(30)10-11-24(2)16(12-23)4-5-18-19-6-7-21(25(19,3)9-8-20(18)24)22(29)15-28-14-17(26)13-27-28;1-2;;/h13-14,16,18-21,30H,4-12,15H2,1-3H3;13-14,16,18-21,30H,4-12,15,26H2,1-3H3;2H,1H3;1H3;/q;;;-1;/t2*16-,18+,19+,20+,21-,23-,24+,25+;;;/m11.../s1.

What are the key properties of 2-(4-aminopyrazol-1-yl)-1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;carbanide;1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-nitropyrazol-1-yl)ethanone;methanol;palladium?

2-(4-aminopyrazol-1-yl)-1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;carbanide;1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-nitropyrazol-1-yl)ethanone;methanol;palladium has a molecular weight of 1010.69 g/mol, XLogP of 9.27, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-aminopyrazol-1-yl)-1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;carbanide;1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-nitropyrazol-1-yl)ethanone;methanol;palladium is sourced from PubChem (CID 157081833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).