[1-(1-adamantyl)-4-nitropyrazol-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone

C26H33N5O3 — CID 46248882

IUPAC[1-(1-adamantyl)-4-nitropyrazol-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone
SMILESCc1ccc(C)c(N2CCN(C(=O)c3nn(C45CC6CC(CC(C6)C4)C5)cc3[N+](=O)[O-])CC2)c1
InChIInChI=1S/C26H33N5O3/c1-17-3-4-18(2)22(9-17)28-5-7-29(8-6-28)25(32)24-23(31(33)34)16-30(27-24)26-13-19-10-20(14-26)12-21(11-19)15-26/h3-4,9,16,19-21H,5-8,10-15H2,1-2H3
InChIKeyHQTMEQWTRVLQNN-UHFFFAOYSA-N
MW463.58 g/mol
LogP4.30
Rot. Bonds4

About [1-(1-adamantyl)-4-nitropyrazol-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone

[1-(1-adamantyl)-4-nitropyrazol-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone (PubChem CID 46248882) has the molecular formula C26H33N5O3 and a molecular weight of 463.58 g/mol. Its IUPAC name is [1-(1-adamantyl)-4-nitropyrazol-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(1-adamantyl)-4-nitropyrazol-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone
PubChem CID46248882
Molecular FormulaC26H33N5O3
Molecular Weight463.58 g/mol
Exact Mass463.26
IUPAC Name[1-(1-adamantyl)-4-nitropyrazol-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone
SMILESCc1ccc(C)c(N2CCN(C(=O)c3nn(C45CC6CC(CC(C6)C4)C5)cc3[N+](=O)[O-])CC2)c1
InChIInChI=1S/C26H33N5O3/c1-17-3-4-18(2)22(9-17)28-5-7-29(8-6-28)25(32)24-23(31(33)34)16-30(27-24)26-13-19-10-20(14-26)12-21(11-19)15-26/h3-4,9,16,19-21H,5-8,10-15H2,1-2H3
InChIKeyHQTMEQWTRVLQNN-UHFFFAOYSA-N
XLogP4.30
TPSA84.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [1-(1-adamantyl)-4-nitropyrazol-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone 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-(1-adamantyl)-4-nitropyrazol-3-yl]-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19279327
1-(1-adamantyl)-N-(2-methoxy-5-methylphenyl)-4-nitropyrazole-3-carboxamide
CID 19265856
1-(1-adamantyl)-N-(2-methylpropyl)-4-nitropyrazole-3-carboxamide
CID 19265878
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(5-methyl-4-nitro-1,2-oxazol-3-yl)methanone
CID 20864755
1-(1-adamantyl)-N-(3-morpholin-4-ylpropyl)-4-nitropyrazole-3-carboxamide
CID 19265874
(4-methyl-3-nitrophenyl)-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 9151572
[4-(adamantane-1-carbonyl)piperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 46579816
(6-chloroimidazo[1,2-b]pyridazin-2-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone
CID 87051170
[4-(2,5-dimethylphenyl)piperazin-1-yl]-(6-methoxyimidazo[1,2-b]pyridazin-2-yl)methanone
CID 53166436
(1-ethyl-4-nitropyrazol-3-yl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19279283
(2,5-dimethylphenyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone
CID 9277296
[4-(2,5-dimethylphenyl)piperazin-1-yl]-imidazo[1,2-a]pyridin-2-ylmethanone
CID 87051259

Frequently Asked Questions

What is the IUPAC name of [1-(1-adamantyl)-4-nitropyrazol-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone?
The IUPAC name of [1-(1-adamantyl)-4-nitropyrazol-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone (CID 46248882) is [1-(1-adamantyl)-4-nitropyrazol-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-(1-adamantyl)-4-nitropyrazol-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [1-(1-adamantyl)-4-nitropyrazol-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone is Cc1ccc(C)c(N2CCN(C(=O)c3nn(C45CC6CC(CC(C6)C4)C5)cc3[N+](=O)[O-])CC2)c1.
What is the InChIKey of [1-(1-adamantyl)-4-nitropyrazol-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone?
The InChIKey is HQTMEQWTRVLQNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O3/c1-17-3-4-18(2)22(9-17)28-5-7-29(8-6-28)25(32)24-23(31(33)34)16-30(27-24)26-13-19-10-20(14-26)12-21(11-19)15-26/h3-4,9,16,19-21H,5-8,10-15H2,1-2H3.
What are the key properties of [1-(1-adamantyl)-4-nitropyrazol-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone?
[1-(1-adamantyl)-4-nitropyrazol-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone has a molecular weight of 463.58 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1-adamantyl)-4-nitropyrazol-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 46248882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).