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

C20H24Br2N6O3 — CID 19282834

IUPAC2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[2-(4-bromopyrazol-1-yl)ethyl]acetamide
SMILESO=C(CC12CC3CC(C1)CC(n1cc(Br)c([N+](=O)[O-])n1)(C3)C2)NCCn1cc(Br)cn1
InChIInChI=1S/C20H24Br2N6O3/c21-15-9-24-26(10-15)2-1-23-17(29)8-19-4-13-3-14(5-19)7-20(6-13,12-19)27-11-16(22)18(25-27)28(30)31/h9-11,13-14H,1-8,12H2,(H,23,29)
InChIKeyBBWAPZMBAOKDMD-UHFFFAOYSA-N
MW556.26 g/mol
LogP4.01
Rot. Bonds7

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

2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[2-(4-bromopyrazol-1-yl)ethyl]acetamide (PubChem CID 19282834) has the molecular formula C20H24Br2N6O3 and a molecular weight of 556.26 g/mol. Its IUPAC name is 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[2-(4-bromopyrazol-1-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[2-(4-bromopyrazol-1-yl)ethyl]acetamide
PubChem CID19282834
Molecular FormulaC20H24Br2N6O3
Molecular Weight556.26 g/mol
Exact Mass554.03
IUPAC Name2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[2-(4-bromopyrazol-1-yl)ethyl]acetamide
SMILESO=C(CC12CC3CC(C1)CC(n1cc(Br)c([N+](=O)[O-])n1)(C3)C2)NCCn1cc(Br)cn1
InChIInChI=1S/C20H24Br2N6O3/c21-15-9-24-26(10-15)2-1-23-17(29)8-19-4-13-3-14(5-19)7-20(6-13,12-19)27-11-16(22)18(25-27)28(30)31/h9-11,13-14H,1-8,12H2,(H,23,29)
InChIKeyBBWAPZMBAOKDMD-UHFFFAOYSA-N
XLogP4.01
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.26
LogP ≤ 54.01
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-[2-(4-bromopyrazol-1-yl)ethyl]acetamide?
The IUPAC name of 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[2-(4-bromopyrazol-1-yl)ethyl]acetamide (CID 19282834) is 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[2-(4-bromopyrazol-1-yl)ethyl]acetamide.
What is the SMILES notation for 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[2-(4-bromopyrazol-1-yl)ethyl]acetamide?
The canonical SMILES for 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[2-(4-bromopyrazol-1-yl)ethyl]acetamide is O=C(CC12CC3CC(C1)CC(n1cc(Br)c([N+](=O)[O-])n1)(C3)C2)NCCn1cc(Br)cn1.
What is the InChIKey of 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[2-(4-bromopyrazol-1-yl)ethyl]acetamide?
The InChIKey is BBWAPZMBAOKDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Br2N6O3/c21-15-9-24-26(10-15)2-1-23-17(29)8-19-4-13-3-14(5-19)7-20(6-13,12-19)27-11-16(22)18(25-27)28(30)31/h9-11,13-14H,1-8,12H2,(H,23,29).
What are the key properties of 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[2-(4-bromopyrazol-1-yl)ethyl]acetamide?
2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[2-(4-bromopyrazol-1-yl)ethyl]acetamide has a molecular weight of 556.26 g/mol, XLogP of 4.01, 7 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-[2-(4-bromopyrazol-1-yl)ethyl]acetamide is sourced from PubChem (CID 19282834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).