N-(2-adamantyl)-3-(4-bromo-3-nitropyrazol-1-yl)propanamide

C16H21BrN4O3 — CID 19567775

IUPACN-(2-adamantyl)-3-(4-bromo-3-nitropyrazol-1-yl)propanamide
SMILESO=C(CCn1cc(Br)c([N+](=O)[O-])n1)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C16H21BrN4O3/c17-13-8-20(19-16(13)21(23)24)2-1-14(22)18-15-11-4-9-3-10(6-11)7-12(15)5-9/h8-12,15H,1-7H2,(H,18,22)
InChIKeyUVXWZGXZHFGKCO-UHFFFAOYSA-N
MW397.27 g/mol
LogP2.88
Rot. Bonds5

About N-(2-adamantyl)-3-(4-bromo-3-nitropyrazol-1-yl)propanamide

N-(2-adamantyl)-3-(4-bromo-3-nitropyrazol-1-yl)propanamide (PubChem CID 19567775) has the molecular formula C16H21BrN4O3 and a molecular weight of 397.27 g/mol. Its IUPAC name is N-(2-adamantyl)-3-(4-bromo-3-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-(2-adamantyl)-3-(4-bromo-3-nitropyrazol-1-yl)propanamide
PubChem CID19567775
Molecular FormulaC16H21BrN4O3
Molecular Weight397.27 g/mol
Exact Mass396.08
IUPAC NameN-(2-adamantyl)-3-(4-bromo-3-nitropyrazol-1-yl)propanamide
SMILESO=C(CCn1cc(Br)c([N+](=O)[O-])n1)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C16H21BrN4O3/c17-13-8-20(19-16(13)21(23)24)2-1-14(22)18-15-11-4-9-3-10(6-11)7-12(15)5-9/h8-12,15H,1-7H2,(H,18,22)
InChIKeyUVXWZGXZHFGKCO-UHFFFAOYSA-N
XLogP2.88
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.27
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

3-(4-bromo-3-nitropyrazol-1-yl)-N-(1-methylpiperidin-4-yl)propanamide
CID 19567852
N-(2-adamantyl)-3-(3-nitropyrazol-1-yl)propanamide
CID 19565882
3-(4-bromo-3-nitropyrazol-1-yl)-N-ethylpropanamide
CID 19567951
N-(2-adamantyl)-5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 19465130
3-(4-bromo-3-nitropyrazol-1-yl)propanamide
CID 47350149
N-(2-adamantyl)-2-(3-nitropyrazol-1-yl)acetamide
CID 19521562
3-(4-bromo-3-nitropyrazol-1-yl)-N-[(1-ethylpyrazol-3-yl)methyl]propanamide
CID 19567881
3-(4-bromo-3-nitropyrazol-1-yl)-N-(1-methylbenzimidazol-2-yl)propanamide
CID 19567739
4-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]-N-(1,5-dimethylpyrazol-4-yl)-1-methylpyrazole-5-carboxamide
CID 19567947
3-(4-bromo-3-nitropyrazol-1-yl)-N-[1-(4-methylphenyl)propyl]propanamide
CID 19567782
2-(4-bromo-3-nitropyrazol-1-yl)-N-(2-methylcyclohexyl)acetamide
CID 47061724
4-bromo-1-(5-chloropentyl)-3-nitropyrazole
CID 61177584

Frequently Asked Questions

What is the IUPAC name of N-(2-adamantyl)-3-(4-bromo-3-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-(2-adamantyl)-3-(4-bromo-3-nitropyrazol-1-yl)propanamide (CID 19567775) is N-(2-adamantyl)-3-(4-bromo-3-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-(2-adamantyl)-3-(4-bromo-3-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-(2-adamantyl)-3-(4-bromo-3-nitropyrazol-1-yl)propanamide is O=C(CCn1cc(Br)c([N+](=O)[O-])n1)NC1C2CC3CC(C2)CC1C3.
What is the InChIKey of N-(2-adamantyl)-3-(4-bromo-3-nitropyrazol-1-yl)propanamide?
The InChIKey is UVXWZGXZHFGKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN4O3/c17-13-8-20(19-16(13)21(23)24)2-1-14(22)18-15-11-4-9-3-10(6-11)7-12(15)5-9/h8-12,15H,1-7H2,(H,18,22).
What are the key properties of N-(2-adamantyl)-3-(4-bromo-3-nitropyrazol-1-yl)propanamide?
N-(2-adamantyl)-3-(4-bromo-3-nitropyrazol-1-yl)propanamide has a molecular weight of 397.27 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-adamantyl)-3-(4-bromo-3-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 19567775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).