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

C21H27ClN6O3 — CID 19399701

IUPAC2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-(1,5-dimethylpyrazol-4-yl)acetamide
SMILESCc1c(NC(=O)CC23CC4CC(C2)CC(n2nc([N+](=O)[O-])c(Cl)c2C)(C4)C3)cnn1C
InChIInChI=1S/C21H27ClN6O3/c1-12-16(10-23-26(12)3)24-17(29)9-20-5-14-4-15(6-20)8-21(7-14,11-20)27-13(2)18(22)19(25-27)28(30)31/h10,14-15H,4-9,11H2,1-3H3,(H,24,29)
InChIKeyPPIJMHVPIWSFGV-UHFFFAOYSA-N
MW446.94 g/mol
LogP4.12
Rot. Bonds5

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

2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-(1,5-dimethylpyrazol-4-yl)acetamide (PubChem CID 19399701) has the molecular formula C21H27ClN6O3 and a molecular weight of 446.94 g/mol. Its IUPAC name is 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-(1,5-dimethylpyrazol-4-yl)acetamide.

Molecular Properties

Compound Name2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-(1,5-dimethylpyrazol-4-yl)acetamide
PubChem CID19399701
Molecular FormulaC21H27ClN6O3
Molecular Weight446.94 g/mol
Exact Mass446.18
IUPAC Name2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-(1,5-dimethylpyrazol-4-yl)acetamide
SMILESCc1c(NC(=O)CC23CC4CC(C2)CC(n2nc([N+](=O)[O-])c(Cl)c2C)(C4)C3)cnn1C
InChIInChI=1S/C21H27ClN6O3/c1-12-16(10-23-26(12)3)24-17(29)9-20-5-14-4-15(6-20)8-21(7-14,11-20)27-13(2)18(22)19(25-27)28(30)31/h10,14-15H,4-9,11H2,1-3H3,(H,24,29)
InChIKeyPPIJMHVPIWSFGV-UHFFFAOYSA-N
XLogP4.12
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.94
LogP ≤ 54.12
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-[(5S,7R)-3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetic acid
CID 1257596
2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-(methoxymethyl)pyrazol-4-yl]acetamide
CID 19411007
N-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[[2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetyl]amino]pyrazole-5-carboxamide
CID 19336628
N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetamide
CID 19284293
2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]acetamide
CID 19402032
2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]acetamide
CID 19336477
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetamide
CID 19336039
N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetamide
CID 19329889
2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 19393463
[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetate
CID 19291880
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide
CID 19571751
2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 19327403

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-(1,5-dimethylpyrazol-4-yl)acetamide?
The IUPAC name of 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-(1,5-dimethylpyrazol-4-yl)acetamide (CID 19399701) is 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-(1,5-dimethylpyrazol-4-yl)acetamide.
What is the SMILES notation for 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-(1,5-dimethylpyrazol-4-yl)acetamide?
The canonical SMILES for 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-(1,5-dimethylpyrazol-4-yl)acetamide is Cc1c(NC(=O)CC23CC4CC(C2)CC(n2nc([N+](=O)[O-])c(Cl)c2C)(C4)C3)cnn1C.
What is the InChIKey of 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-(1,5-dimethylpyrazol-4-yl)acetamide?
The InChIKey is PPIJMHVPIWSFGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN6O3/c1-12-16(10-23-26(12)3)24-17(29)9-20-5-14-4-15(6-20)8-21(7-14,11-20)27-13(2)18(22)19(25-27)28(30)31/h10,14-15H,4-9,11H2,1-3H3,(H,24,29).
What are the key properties of 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-(1,5-dimethylpyrazol-4-yl)acetamide?
2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-(1,5-dimethylpyrazol-4-yl)acetamide has a molecular weight of 446.94 g/mol, XLogP of 4.12, 5 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-(1,5-dimethylpyrazol-4-yl)acetamide is sourced from PubChem (CID 19399701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).