2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide

C21H28N6O3 — CID 19393463

IUPAC2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
SMILESCc1nn(C)c(C)c1NC(=O)CC12CC3CC(C1)CC(n1cc([N+](=O)[O-])cn1)(C3)C2
InChIInChI=1S/C21H28N6O3/c1-13-19(14(2)25(3)24-13)23-18(28)9-20-5-15-4-16(6-20)8-21(7-15,12-20)26-11-17(10-22-26)27(29)30/h10-11,15-16H,4-9,12H2,1-3H3,(H,23,28)
InChIKeySMQIYRULKVOAFM-UHFFFAOYSA-N
MW412.49 g/mol
LogP3.47
Rot. Bonds5

About 2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide

2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide (PubChem CID 19393463) has the molecular formula C21H28N6O3 and a molecular weight of 412.49 g/mol. Its IUPAC name is 2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide.

Molecular Properties

Compound Name2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
PubChem CID19393463
Molecular FormulaC21H28N6O3
Molecular Weight412.49 g/mol
Exact Mass412.22
IUPAC Name2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
SMILESCc1nn(C)c(C)c1NC(=O)CC12CC3CC(C1)CC(n1cc([N+](=O)[O-])cn1)(C3)C2
InChIInChI=1S/C21H28N6O3/c1-13-19(14(2)25(3)24-13)23-18(28)9-20-5-15-4-16(6-20)8-21(7-15,12-20)26-11-17(10-22-26)27(29)30/h10-11,15-16H,4-9,12H2,1-3H3,(H,23,28)
InChIKeySMQIYRULKVOAFM-UHFFFAOYSA-N
XLogP3.47
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide
CID 19295706
N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide
CID 19295707
N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide
CID 19297809
N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide
CID 19324064
N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide
CID 19326028
N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide
CID 19394123
N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide
CID 19402031
N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide
CID 19404248
N-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide
CID 19408164
N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide
CID 19409704
1-(1-Adamantyl)-4-nitro-N-[(1,3,5-trimethyl-1H-pyrazol-4-YL)methyl]-1H-pyrazole-3-carboxamide
CID 4112741
1-(1-adamantyl)-4-nitro-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-3-carboxamide
CID 4149752

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide?
The IUPAC name of 2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide (CID 19393463) is 2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide.
What is the SMILES notation for 2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide?
The canonical SMILES for 2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide is Cc1nn(C)c(C)c1NC(=O)CC12CC3CC(C1)CC(n1cc([N+](=O)[O-])cn1)(C3)C2.
What is the InChIKey of 2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide?
The InChIKey is SMQIYRULKVOAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O3/c1-13-19(14(2)25(3)24-13)23-18(28)9-20-5-15-4-16(6-20)8-21(7-15,12-20)26-11-17(10-22-26)27(29)30/h10-11,15-16H,4-9,12H2,1-3H3,(H,23,28).
What are the key properties of 2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide?
2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide has a molecular weight of 412.49 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide is sourced from PubChem (CID 19393463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).