N-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[[2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetyl]amino]pyrazole-5-carboxamide

C25H31N9O4 — CID 19336628

About N-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[[2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetyl]amino]pyrazole-5-carboxamide

N-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[[2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetyl]amino]pyrazole-5-carboxamide (PubChem CID 19336628) has the molecular formula C25H31N9O4 and a molecular weight of 521.58 g/mol. Its IUPAC name is N-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[[2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetyl]amino]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[[2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetyl]amino]pyrazole-5-carboxamide
• PubChem CID: 19336628
• Molecular Formula: C25H31N9O4
• Molecular Weight: 521.58 g/mol
• Exact Mass: 521.25
• IUPAC Name: N-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[[2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetyl]amino]pyrazole-5-carboxamide
• SMILES: Cc1c(NC(=O)c2c(NC(=O)CC34CC5CC(C3)CC(n3cc([N+](=O)[O-])cn3)(C5)C4)cnn2C)cnn1C
• InChI: InChI=1S/C25H31N9O4/c1-15-19(11-26-31(15)2)30-23(36)22-20(12-27-32(22)3)29-21(35)9-24-5-16-4-17(6-24)8-25(7-16,14-24)33-13-18(10-28-33)34(37)38/h10-13,16-17H,4-9,14H2,1-3H3,(H,29,35)(H,30,36)
• InChIKey: RREGNVTYFLOJEZ-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 154.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.58
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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 N-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[[2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetyl]amino]pyrazole-5-carboxamide?

The IUPAC name of N-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[[2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetyl]amino]pyrazole-5-carboxamide (CID 19336628) is N-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[[2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetyl]amino]pyrazole-5-carboxamide.

What is the SMILES notation for N-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[[2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetyl]amino]pyrazole-5-carboxamide?

The canonical SMILES for N-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[[2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetyl]amino]pyrazole-5-carboxamide is Cc1c(NC(=O)c2c(NC(=O)CC34CC5CC(C3)CC(n3cc([N+](=O)[O-])cn3)(C5)C4)cnn2C)cnn1C.

What is the InChIKey of N-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[[2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetyl]amino]pyrazole-5-carboxamide?

The InChIKey is RREGNVTYFLOJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N9O4/c1-15-19(11-26-31(15)2)30-23(36)22-20(12-27-32(22)3)29-21(35)9-24-5-16-4-17(6-24)8-25(7-16,14-24)33-13-18(10-28-33)34(37)38/h10-13,16-17H,4-9,14H2,1-3H3,(H,29,35)(H,30,36).

What are the key properties of N-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[[2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetyl]amino]pyrazole-5-carboxamide?

N-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[[2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetyl]amino]pyrazole-5-carboxamide has a molecular weight of 521.58 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[[2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetyl]amino]pyrazole-5-carboxamide is sourced from PubChem (CID 19336628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).