N-(1-adamantylmethyl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetamide

C17H23BrN4O3 — CID 3345670

IUPACN-(1-adamantylmethyl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetamide
SMILESCc1c(Br)c([N+](=O)[O-])nn1CC(=O)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H23BrN4O3/c1-10-15(18)16(22(24)25)20-21(10)8-14(23)19-9-17-5-11-2-12(6-17)4-13(3-11)7-17/h11-13H,2-9H2,1H3,(H,19,23)
InChIKeyUZEWKQRDYQFJCB-UHFFFAOYSA-N
MW411.30 g/mol
LogP3.19
Rot. Bonds5

About N-(1-adamantylmethyl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetamide

N-(1-adamantylmethyl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetamide (PubChem CID 3345670) has the molecular formula C17H23BrN4O3 and a molecular weight of 411.30 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetamide
PubChem CID3345670
Molecular FormulaC17H23BrN4O3
Molecular Weight411.30 g/mol
Exact Mass410.10
IUPAC NameN-(1-adamantylmethyl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetamide
SMILESCc1c(Br)c([N+](=O)[O-])nn1CC(=O)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H23BrN4O3/c1-10-15(18)16(22(24)25)20-21(10)8-14(23)19-9-17-5-11-2-12(6-17)4-13(3-11)7-17/h11-13H,2-9H2,1H3,(H,19,23)
InChIKeyUZEWKQRDYQFJCB-UHFFFAOYSA-N
XLogP3.19
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.30
LogP ≤ 53.19
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-adamantylmethyl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-(1-adamantylmethyl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetamide (CID 3345670) is N-(1-adamantylmethyl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-(1-adamantylmethyl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-(1-adamantylmethyl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetamide is Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)NCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantylmethyl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetamide?
The InChIKey is UZEWKQRDYQFJCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN4O3/c1-10-15(18)16(22(24)25)20-21(10)8-14(23)19-9-17-5-11-2-12(6-17)4-13(3-11)7-17/h11-13H,2-9H2,1H3,(H,19,23).
What are the key properties of N-(1-adamantylmethyl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetamide?
N-(1-adamantylmethyl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetamide has a molecular weight of 411.30 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 3345670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).