N-(1-adamantyl)-N-methyl-4-[(4-nitropyrazol-1-yl)methyl]benzamide

C22H26N4O3 — CID 3415934

IUPACN-(1-adamantyl)-N-methyl-4-[(4-nitropyrazol-1-yl)methyl]benzamide
SMILESCN(C(=O)c1ccc(Cn2cc([N+](=O)[O-])cn2)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H26N4O3/c1-24(22-9-16-6-17(10-22)8-18(7-16)11-22)21(27)19-4-2-15(3-5-19)13-25-14-20(12-23-25)26(28)29/h2-5,12,14,16-18H,6-11,13H2,1H3
InChIKeyUBWVTUKAMJTEIY-UHFFFAOYSA-N
MW394.48 g/mol
LogP3.88
Rot. Bonds5

About N-(1-adamantyl)-N-methyl-4-[(4-nitropyrazol-1-yl)methyl]benzamide

N-(1-adamantyl)-N-methyl-4-[(4-nitropyrazol-1-yl)methyl]benzamide (PubChem CID 3415934) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is N-(1-adamantyl)-N-methyl-4-[(4-nitropyrazol-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-(1-adamantyl)-N-methyl-4-[(4-nitropyrazol-1-yl)methyl]benzamide
PubChem CID3415934
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC NameN-(1-adamantyl)-N-methyl-4-[(4-nitropyrazol-1-yl)methyl]benzamide
SMILESCN(C(=O)c1ccc(Cn2cc([N+](=O)[O-])cn2)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H26N4O3/c1-24(22-9-16-6-17(10-22)8-18(7-16)11-22)21(27)19-4-2-15(3-5-19)13-25-14-20(12-23-25)26(28)29/h2-5,12,14,16-18H,6-11,13H2,1H3
InChIKeyUBWVTUKAMJTEIY-UHFFFAOYSA-N
XLogP3.88
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 53.88
H-Bond Donors ≤ 50
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-adamantyl)-N-methyl-4-[(4-nitropyrazol-1-yl)methyl]benzamide 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

N-(1-adamantylmethyl)-2-(4-nitropyrazol-1-yl)acetamide
CID 19516008
N-[(4-methylphenyl)methyl]-4-[(4-nitropyrazol-1-yl)methyl]benzamide
CID 1017880
N-(1-methylpyrazol-3-yl)-4-[(4-nitropyrazol-1-yl)methyl]benzamide
CID 19405002
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[4-[(4-nitropyrazol-1-yl)methyl]phenyl]methanone
CID 19325394
N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-4-[(4-nitropyrazol-1-yl)methyl]benzamide
CID 19322693
N-(1-adamantyl)-4-methoxy-N-methylbenzamide
CID 9429784
N-(1-adamantyl)-N-methylpyridine-4-carboxamide
CID 17384437
1-[[4-(1-adamantyl)-2-chlorophenyl]methyl]-4-nitropyrazole
CID 155697112
1-ethyl-1-[[4-[(4-nitropyrazol-1-yl)methyl]benzoyl]amino]thiourea
CID 22305999
N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide
CID 19284601
N,1-dimethyl-4-[[4-[(4-nitropyrazol-1-yl)methyl]benzoyl]amino]pyrazole-3-carboxamide
CID 19408910
1-[(4-ethenylphenyl)methyl]-4-nitropyrazole
CID 91823815

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-N-methyl-4-[(4-nitropyrazol-1-yl)methyl]benzamide?
The IUPAC name of N-(1-adamantyl)-N-methyl-4-[(4-nitropyrazol-1-yl)methyl]benzamide (CID 3415934) is N-(1-adamantyl)-N-methyl-4-[(4-nitropyrazol-1-yl)methyl]benzamide.
What is the SMILES notation for N-(1-adamantyl)-N-methyl-4-[(4-nitropyrazol-1-yl)methyl]benzamide?
The canonical SMILES for N-(1-adamantyl)-N-methyl-4-[(4-nitropyrazol-1-yl)methyl]benzamide is CN(C(=O)c1ccc(Cn2cc([N+](=O)[O-])cn2)cc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantyl)-N-methyl-4-[(4-nitropyrazol-1-yl)methyl]benzamide?
The InChIKey is UBWVTUKAMJTEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-24(22-9-16-6-17(10-22)8-18(7-16)11-22)21(27)19-4-2-15(3-5-19)13-25-14-20(12-23-25)26(28)29/h2-5,12,14,16-18H,6-11,13H2,1H3.
What are the key properties of N-(1-adamantyl)-N-methyl-4-[(4-nitropyrazol-1-yl)methyl]benzamide?
N-(1-adamantyl)-N-methyl-4-[(4-nitropyrazol-1-yl)methyl]benzamide has a molecular weight of 394.48 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-N-methyl-4-[(4-nitropyrazol-1-yl)methyl]benzamide is sourced from PubChem (CID 3415934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).