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

C17H23ClN4O3 — CID 4916181

IUPACN-(1-adamantylmethyl)-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide
SMILESCc1c(Cl)c([N+](=O)[O-])nn1CC(=O)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H23ClN4O3/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)
InChIKeyPPDXRJNIWROQNX-UHFFFAOYSA-N
MW366.85 g/mol
LogP3.09
Rot. Bonds5

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

N-(1-adamantylmethyl)-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide (PubChem CID 4916181) has the molecular formula C17H23ClN4O3 and a molecular weight of 366.85 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide
PubChem CID4916181
Molecular FormulaC17H23ClN4O3
Molecular Weight366.85 g/mol
Exact Mass366.15
IUPAC NameN-(1-adamantylmethyl)-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide
SMILESCc1c(Cl)c([N+](=O)[O-])nn1CC(=O)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H23ClN4O3/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)
InChIKeyPPDXRJNIWROQNX-UHFFFAOYSA-N
XLogP3.09
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.85
LogP ≤ 53.09
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'}

Analyze N-(1-adamantylmethyl)-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-Adamantanylpiperazinyl)-2-(4-chloro-5-methyl-3-nitropyrazolyl)ethan-1-one
CID 4915781
2-(4-Chloro-5-methyl-3-nitro-pyrazol-1-yl)-N-cyclohexyl-acetamide
CID 824587
N-(1-bicyclo[2.2.1]hept-2-ylethyl)-2-{4-chloro-3-nitro-5-methyl-1H-pyrazol-1-yl}acetamide
CID 3999809
N-(1-adamantyl)-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide
CID 4170796
N-(1-adamantylmethyl)-2-(4-bromo-5-methyl-3-nitro-1H-pyrazol-1-yl)acetamide
CID 3345670
N-[2-(1-adamantyl)ethyl]-2-(5-methyl-3-nitro-1H-pyrazol-1-yl)acetamide
CID 5306182
N-[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide
CID 1220671
N-adamantanyl-2-(4-bromo-5-methyl-3-nitropyrazolyl)acetamide
CID 4029914
3,5-dimethyl-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]adamantane-1-carboxamide
CID 4776536
N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide
CID 6920747
1-[4-(1-Adamantyl)piperazin-4-ium-1-yl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)ethanone
CID 7319199
2-(1-adamantyl)-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]acetamide
CID 19283022

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-(1-adamantylmethyl)-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide (CID 4916181) is N-(1-adamantylmethyl)-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-(1-adamantylmethyl)-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-(1-adamantylmethyl)-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide is Cc1c(Cl)c([N+](=O)[O-])nn1CC(=O)NCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantylmethyl)-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide?
The InChIKey is PPDXRJNIWROQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN4O3/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-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide?
N-(1-adamantylmethyl)-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide has a molecular weight of 366.85 g/mol, XLogP of 3.09, 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-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 4916181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).