1-(1-adamantyl)-N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-nitropyrazole-3-carboxamide

C24H24Cl2N6O3 — CID 19265990

About 1-(1-adamantyl)-N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-nitropyrazole-3-carboxamide

1-(1-adamantyl)-N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-nitropyrazole-3-carboxamide (PubChem CID 19265990) has the molecular formula C24H24Cl2N6O3 and a molecular weight of 515.40 g/mol. Its IUPAC name is 1-(1-adamantyl)-N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-nitropyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-(1-adamantyl)-N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-nitropyrazole-3-carboxamide
• PubChem CID: 19265990
• Molecular Formula: C24H24Cl2N6O3
• Molecular Weight: 515.40 g/mol
• Exact Mass: 514.13
• IUPAC Name: 1-(1-adamantyl)-N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-nitropyrazole-3-carboxamide
• SMILES: O=C(Nc1nn(Cc2ccc(Cl)cc2)cc1Cl)c1nn(C23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-]
• InChI: InChI=1S/C24H24Cl2N6O3/c25-18-3-1-14(2-4-18)11-30-12-19(26)22(29-30)27-23(33)21-20(32(34)35)13-31(28-21)24-8-15-5-16(9-24)7-17(6-15)10-24/h1-4,12-13,15-17H,5-11H2,(H,27,29,33)
• InChIKey: DDBYICXDUQHDAE-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 107.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.40
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 1-(1-adamantyl)-N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-nitropyrazole-3-carboxamide?

The IUPAC name of 1-(1-adamantyl)-N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-nitropyrazole-3-carboxamide (CID 19265990) is 1-(1-adamantyl)-N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-nitropyrazole-3-carboxamide.

What is the SMILES notation for 1-(1-adamantyl)-N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-nitropyrazole-3-carboxamide?

The canonical SMILES for 1-(1-adamantyl)-N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-nitropyrazole-3-carboxamide is O=C(Nc1nn(Cc2ccc(Cl)cc2)cc1Cl)c1nn(C23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-].

What is the InChIKey of 1-(1-adamantyl)-N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-nitropyrazole-3-carboxamide?

The InChIKey is DDBYICXDUQHDAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2N6O3/c25-18-3-1-14(2-4-18)11-30-12-19(26)22(29-30)27-23(33)21-20(32(34)35)13-31(28-21)24-8-15-5-16(9-24)7-17(6-15)10-24/h1-4,12-13,15-17H,5-11H2,(H,27,29,33).

What are the key properties of 1-(1-adamantyl)-N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-nitropyrazole-3-carboxamide?

1-(1-adamantyl)-N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-nitropyrazole-3-carboxamide has a molecular weight of 515.40 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-adamantyl)-N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-nitropyrazole-3-carboxamide is sourced from PubChem (CID 19265990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).