N-[2-(4-bromopyrazol-1-yl)ethyl]-2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetamide

C21H26BrClN6O3 — CID 19282836

IUPACN-[2-(4-bromopyrazol-1-yl)ethyl]-2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetamide
SMILESCc1c(Cl)c([N+](=O)[O-])nn1C12CC3CC(CC(CC(=O)NCCn4cc(Br)cn4)(C3)C1)C2
InChIInChI=1S/C21H26BrClN6O3/c1-13-18(23)19(29(31)32)26-28(13)21-7-14-4-15(8-21)6-20(5-14,12-21)9-17(30)24-2-3-27-11-16(22)10-25-27/h10-11,14-15H,2-9,12H2,1H3,(H,24,30)
InChIKeyILYGMIQOYKKVSG-UHFFFAOYSA-N
MW525.84 g/mol
LogP4.21
Rot. Bonds7

About N-[2-(4-bromopyrazol-1-yl)ethyl]-2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetamide

N-[2-(4-bromopyrazol-1-yl)ethyl]-2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetamide (PubChem CID 19282836) has the molecular formula C21H26BrClN6O3 and a molecular weight of 525.84 g/mol. Its IUPAC name is N-[2-(4-bromopyrazol-1-yl)ethyl]-2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetamide.

Molecular Properties

Compound NameN-[2-(4-bromopyrazol-1-yl)ethyl]-2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetamide
PubChem CID19282836
Molecular FormulaC21H26BrClN6O3
Molecular Weight525.84 g/mol
Exact Mass524.09
IUPAC NameN-[2-(4-bromopyrazol-1-yl)ethyl]-2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetamide
SMILESCc1c(Cl)c([N+](=O)[O-])nn1C12CC3CC(CC(CC(=O)NCCn4cc(Br)cn4)(C3)C1)C2
InChIInChI=1S/C21H26BrClN6O3/c1-13-18(23)19(29(31)32)26-28(13)21-7-14-4-15(8-21)6-20(5-14,12-21)9-17(30)24-2-3-27-11-16(22)10-25-27/h10-11,14-15H,2-9,12H2,1H3,(H,24,30)
InChIKeyILYGMIQOYKKVSG-UHFFFAOYSA-N
XLogP4.21
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.84
LogP ≤ 54.21
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 N-[2-(4-bromopyrazol-1-yl)ethyl]-2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetamide?
The IUPAC name of N-[2-(4-bromopyrazol-1-yl)ethyl]-2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetamide (CID 19282836) is N-[2-(4-bromopyrazol-1-yl)ethyl]-2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetamide.
What is the SMILES notation for N-[2-(4-bromopyrazol-1-yl)ethyl]-2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetamide?
The canonical SMILES for N-[2-(4-bromopyrazol-1-yl)ethyl]-2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetamide is Cc1c(Cl)c([N+](=O)[O-])nn1C12CC3CC(CC(CC(=O)NCCn4cc(Br)cn4)(C3)C1)C2.
What is the InChIKey of N-[2-(4-bromopyrazol-1-yl)ethyl]-2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetamide?
The InChIKey is ILYGMIQOYKKVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrClN6O3/c1-13-18(23)19(29(31)32)26-28(13)21-7-14-4-15(8-21)6-20(5-14,12-21)9-17(30)24-2-3-27-11-16(22)10-25-27/h10-11,14-15H,2-9,12H2,1H3,(H,24,30).
What are the key properties of N-[2-(4-bromopyrazol-1-yl)ethyl]-2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetamide?
N-[2-(4-bromopyrazol-1-yl)ethyl]-2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetamide has a molecular weight of 525.84 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromopyrazol-1-yl)ethyl]-2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetamide is sourced from PubChem (CID 19282836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).