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

C23H31ClN6O3 — CID 19282252

IUPAC2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide
SMILESCc1nn(C)c(C)c1CNC(=O)CC12CC3CC(C1)CC(n1nc([N+](=O)[O-])c(Cl)c1C)(C3)C2
InChIInChI=1S/C23H31ClN6O3/c1-13-18(14(2)28(4)26-13)11-25-19(31)10-22-6-16-5-17(7-22)9-23(8-16,12-22)29-15(3)20(24)21(27-29)30(32)33/h16-17H,5-12H2,1-4H3,(H,25,31)
InChIKeyCENJQCNNKHRLPU-UHFFFAOYSA-N
MW474.99 g/mol
LogP4.11
Rot. Bonds6

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

2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide (PubChem CID 19282252) has the molecular formula C23H31ClN6O3 and a molecular weight of 474.99 g/mol. Its IUPAC name is 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide
PubChem CID19282252
Molecular FormulaC23H31ClN6O3
Molecular Weight474.99 g/mol
Exact Mass474.21
IUPAC Name2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide
SMILESCc1nn(C)c(C)c1CNC(=O)CC12CC3CC(C1)CC(n1nc([N+](=O)[O-])c(Cl)c1C)(C3)C2
InChIInChI=1S/C23H31ClN6O3/c1-13-18(14(2)28(4)26-13)11-25-19(31)10-22-6-16-5-17(7-22)9-23(8-16,12-22)29-15(3)20(24)21(27-29)30(32)33/h16-17H,5-12H2,1-4H3,(H,25,31)
InChIKeyCENJQCNNKHRLPU-UHFFFAOYSA-N
XLogP4.11
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.99
LogP ≤ 54.11
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-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide
CID 19295708
2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide
CID 19297810
2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide
CID 19324063
N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetamide
CID 19324065
2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide
CID 19326027
2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide
CID 19326029
2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]acetamide
CID 19282037
2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide
CID 19282250
N-[2-(4-bromopyrazol-1-yl)ethyl]-2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetamide
CID 19282836
2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]acetamide
CID 19283137
2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[2-(4-chloropyrazol-1-yl)ethyl]acetamide
CID 19283439
2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]acetamide
CID 19288473

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide?
The IUPAC name of 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide (CID 19282252) is 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide.
What is the SMILES notation for 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide?
The canonical SMILES for 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide is Cc1nn(C)c(C)c1CNC(=O)CC12CC3CC(C1)CC(n1nc([N+](=O)[O-])c(Cl)c1C)(C3)C2.
What is the InChIKey of 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide?
The InChIKey is CENJQCNNKHRLPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN6O3/c1-13-18(14(2)28(4)26-13)11-25-19(31)10-22-6-16-5-17(7-22)9-23(8-16,12-22)29-15(3)20(24)21(27-29)30(32)33/h16-17H,5-12H2,1-4H3,(H,25,31).
What are the key properties of 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide?
2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide has a molecular weight of 474.99 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide is sourced from PubChem (CID 19282252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).