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

C22H28BrN7O5 — CID 19282035

IUPAC2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]acetamide
SMILESCc1nn(CCNC(=O)CC23CC4CC(C2)CC(n2cc(Br)c([N+](=O)[O-])n2)(C4)C3)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C22H28BrN7O5/c1-13-19(29(32)33)14(2)27(25-13)4-3-24-18(31)10-21-6-15-5-16(7-21)9-22(8-15,12-21)28-11-17(23)20(26-28)30(34)35/h11,15-16H,3-10,12H2,1-2H3,(H,24,31)
InChIKeyMPSSUSBKQSDUOR-UHFFFAOYSA-N
MW550.41 g/mol
LogP3.78
Rot. Bonds8

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

2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]acetamide (PubChem CID 19282035) has the molecular formula C22H28BrN7O5 and a molecular weight of 550.41 g/mol. Its IUPAC name is 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]acetamide
PubChem CID19282035
Molecular FormulaC22H28BrN7O5
Molecular Weight550.41 g/mol
Exact Mass549.13
IUPAC Name2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]acetamide
SMILESCc1nn(CCNC(=O)CC23CC4CC(C2)CC(n2cc(Br)c([N+](=O)[O-])n2)(C4)C3)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C22H28BrN7O5/c1-13-19(29(32)33)14(2)27(25-13)4-3-24-18(31)10-21-6-15-5-16(7-21)9-22(8-15,12-21)28-11-17(23)20(26-28)30(34)35/h11,15-16H,3-10,12H2,1-2H3,(H,24,31)
InChIKeyMPSSUSBKQSDUOR-UHFFFAOYSA-N
XLogP3.78
TPSA151.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.41
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]acetamide?
The IUPAC name of 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]acetamide (CID 19282035) is 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]acetamide.
What is the SMILES notation for 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]acetamide?
The canonical SMILES for 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]acetamide is Cc1nn(CCNC(=O)CC23CC4CC(C2)CC(n2cc(Br)c([N+](=O)[O-])n2)(C4)C3)c(C)c1[N+](=O)[O-].
What is the InChIKey of 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]acetamide?
The InChIKey is MPSSUSBKQSDUOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BrN7O5/c1-13-19(29(32)33)14(2)27(25-13)4-3-24-18(31)10-21-6-15-5-16(7-21)9-22(8-15,12-21)28-11-17(23)20(26-28)30(34)35/h11,15-16H,3-10,12H2,1-2H3,(H,24,31).
What are the key properties of 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]acetamide?
2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]acetamide has a molecular weight of 550.41 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]acetamide is sourced from PubChem (CID 19282035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).