N-(2-adamantyl)-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide

C16H21ClN4O3 — CID 19529346

IUPACN-(2-adamantyl)-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide
SMILESCc1c(Cl)c([N+](=O)[O-])nn1CC(=O)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C16H21ClN4O3/c1-8-14(17)16(21(23)24)19-20(8)7-13(22)18-15-11-3-9-2-10(5-11)6-12(15)4-9/h9-12,15H,2-7H2,1H3,(H,18,22)
InChIKeyOKLWGJUTINBYLQ-UHFFFAOYSA-N
MW352.82 g/mol
LogP2.69
Rot. Bonds4

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

N-(2-adamantyl)-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide (PubChem CID 19529346) has the molecular formula C16H21ClN4O3 and a molecular weight of 352.82 g/mol. Its IUPAC name is N-(2-adamantyl)-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(2-adamantyl)-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide
PubChem CID19529346
Molecular FormulaC16H21ClN4O3
Molecular Weight352.82 g/mol
Exact Mass352.13
IUPAC NameN-(2-adamantyl)-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide
SMILESCc1c(Cl)c([N+](=O)[O-])nn1CC(=O)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C16H21ClN4O3/c1-8-14(17)16(21(23)24)19-20(8)7-13(22)18-15-11-3-9-2-10(5-11)6-12(15)4-9/h9-12,15H,2-7H2,1H3,(H,18,22)
InChIKeyOKLWGJUTINBYLQ-UHFFFAOYSA-N
XLogP2.69
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.82
LogP ≤ 52.69
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-(2-adamantyl)-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-(2-adamantyl)-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide (CID 19529346) is N-(2-adamantyl)-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-(2-adamantyl)-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-(2-adamantyl)-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide is Cc1c(Cl)c([N+](=O)[O-])nn1CC(=O)NC1C2CC3CC(C2)CC1C3.
What is the InChIKey of N-(2-adamantyl)-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide?
The InChIKey is OKLWGJUTINBYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4O3/c1-8-14(17)16(21(23)24)19-20(8)7-13(22)18-15-11-3-9-2-10(5-11)6-12(15)4-9/h9-12,15H,2-7H2,1H3,(H,18,22).
What are the key properties of N-(2-adamantyl)-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide?
N-(2-adamantyl)-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide has a molecular weight of 352.82 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-adamantyl)-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 19529346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).