2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide

C22H29BrN6O3 — CID 19282250

IUPAC2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide
SMILESCc1nn(C)c(C)c1CNC(=O)CC12CC3CC(C1)CC(n1cc(Br)c([N+](=O)[O-])n1)(C3)C2
InChIInChI=1S/C22H29BrN6O3/c1-13-17(14(2)27(3)25-13)10-24-19(30)9-21-5-15-4-16(6-21)8-22(7-15,12-21)28-11-18(23)20(26-28)29(31)32/h11,15-16H,4-10,12H2,1-3H3,(H,24,30)
InChIKeyCUPAWSFHXHMQRG-UHFFFAOYSA-N
MW505.42 g/mol
LogP3.91
Rot. Bonds6

About 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide

2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide (PubChem CID 19282250) has the molecular formula C22H29BrN6O3 and a molecular weight of 505.42 g/mol. Its IUPAC name is 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide
PubChem CID19282250
Molecular FormulaC22H29BrN6O3
Molecular Weight505.42 g/mol
Exact Mass504.15
IUPAC Name2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide
SMILESCc1nn(C)c(C)c1CNC(=O)CC12CC3CC(C1)CC(n1cc(Br)c([N+](=O)[O-])n1)(C3)C2
InChIInChI=1S/C22H29BrN6O3/c1-13-17(14(2)27(3)25-13)10-24-19(30)9-21-5-15-4-16(6-21)8-22(7-15,12-21)28-11-18(23)20(26-28)29(31)32/h11,15-16H,4-10,12H2,1-3H3,(H,24,30)
InChIKeyCUPAWSFHXHMQRG-UHFFFAOYSA-N
XLogP3.91
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.42
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide?
The IUPAC name of 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide (CID 19282250) is 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide.
What is the SMILES notation for 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide?
The canonical SMILES for 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide is Cc1nn(C)c(C)c1CNC(=O)CC12CC3CC(C1)CC(n1cc(Br)c([N+](=O)[O-])n1)(C3)C2.
What is the InChIKey of 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide?
The InChIKey is CUPAWSFHXHMQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BrN6O3/c1-13-17(14(2)27(3)25-13)10-24-19(30)9-21-5-15-4-16(6-21)8-22(7-15,12-21)28-11-18(23)20(26-28)29(31)32/h11,15-16H,4-10,12H2,1-3H3,(H,24,30).
What are the key properties of 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide?
2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide has a molecular weight of 505.42 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide is sourced from PubChem (CID 19282250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).