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

C16H21BrN4O3 — CID 19567694

IUPACN-(1-adamantyl)-3-(4-bromo-3-nitropyrazol-1-yl)propanamide
SMILESO=C(CCn1cc(Br)c([N+](=O)[O-])n1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H21BrN4O3/c17-13-9-20(19-15(13)21(23)24)2-1-14(22)18-16-6-10-3-11(7-16)5-12(4-10)8-16/h9-12H,1-8H2,(H,18,22)
InChIKeyBGSNDKXTTZBDOU-UHFFFAOYSA-N
MW397.27 g/mol
LogP3.03
Rot. Bonds5

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

N-(1-adamantyl)-3-(4-bromo-3-nitropyrazol-1-yl)propanamide (PubChem CID 19567694) has the molecular formula C16H21BrN4O3 and a molecular weight of 397.27 g/mol. Its IUPAC name is N-(1-adamantyl)-3-(4-bromo-3-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-(1-adamantyl)-3-(4-bromo-3-nitropyrazol-1-yl)propanamide
PubChem CID19567694
Molecular FormulaC16H21BrN4O3
Molecular Weight397.27 g/mol
Exact Mass396.08
IUPAC NameN-(1-adamantyl)-3-(4-bromo-3-nitropyrazol-1-yl)propanamide
SMILESO=C(CCn1cc(Br)c([N+](=O)[O-])n1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H21BrN4O3/c17-13-9-20(19-15(13)21(23)24)2-1-14(22)18-16-6-10-3-11(7-16)5-12(4-10)8-16/h9-12H,1-8H2,(H,18,22)
InChIKeyBGSNDKXTTZBDOU-UHFFFAOYSA-N
XLogP3.03
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 ≤ 53.03
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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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-3-(4-bromo-3-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-(1-adamantyl)-3-(4-bromo-3-nitropyrazol-1-yl)propanamide (CID 19567694) is N-(1-adamantyl)-3-(4-bromo-3-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-(1-adamantyl)-3-(4-bromo-3-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-(1-adamantyl)-3-(4-bromo-3-nitropyrazol-1-yl)propanamide is O=C(CCn1cc(Br)c([N+](=O)[O-])n1)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantyl)-3-(4-bromo-3-nitropyrazol-1-yl)propanamide?
The InChIKey is BGSNDKXTTZBDOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN4O3/c17-13-9-20(19-15(13)21(23)24)2-1-14(22)18-16-6-10-3-11(7-16)5-12(4-10)8-16/h9-12H,1-8H2,(H,18,22).
What are the key properties of N-(1-adamantyl)-3-(4-bromo-3-nitropyrazol-1-yl)propanamide?
N-(1-adamantyl)-3-(4-bromo-3-nitropyrazol-1-yl)propanamide has a molecular weight of 397.27 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-3-(4-bromo-3-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 19567694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).