1-(1-adamantyl)-N-(2-methoxy-5-methylphenyl)-4-nitropyrazole-3-carboxamide

C22H26N4O4 — CID 19265856

IUPAC1-(1-adamantyl)-N-(2-methoxy-5-methylphenyl)-4-nitropyrazole-3-carboxamide
SMILESCOc1ccc(C)cc1NC(=O)c1nn(C23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-]
InChIInChI=1S/C22H26N4O4/c1-13-3-4-19(30-2)17(5-13)23-21(27)20-18(26(28)29)12-25(24-20)22-9-14-6-15(10-22)8-16(7-14)11-22/h3-5,12,14-16H,6-11H2,1-2H3,(H,23,27)
InChIKeyNKIUQHRDBYQMJM-UHFFFAOYSA-N
MW410.47 g/mol
LogP4.29
Rot. Bonds5

About 1-(1-adamantyl)-N-(2-methoxy-5-methylphenyl)-4-nitropyrazole-3-carboxamide

1-(1-adamantyl)-N-(2-methoxy-5-methylphenyl)-4-nitropyrazole-3-carboxamide (PubChem CID 19265856) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is 1-(1-adamantyl)-N-(2-methoxy-5-methylphenyl)-4-nitropyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(1-adamantyl)-N-(2-methoxy-5-methylphenyl)-4-nitropyrazole-3-carboxamide
PubChem CID19265856
Molecular FormulaC22H26N4O4
Molecular Weight410.47 g/mol
Exact Mass410.20
IUPAC Name1-(1-adamantyl)-N-(2-methoxy-5-methylphenyl)-4-nitropyrazole-3-carboxamide
SMILESCOc1ccc(C)cc1NC(=O)c1nn(C23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-]
InChIInChI=1S/C22H26N4O4/c1-13-3-4-19(30-2)17(5-13)23-21(27)20-18(26(28)29)12-25(24-20)22-9-14-6-15(10-22)8-16(7-14)11-22/h3-5,12,14-16H,6-11H2,1-2H3,(H,23,27)
InChIKeyNKIUQHRDBYQMJM-UHFFFAOYSA-N
XLogP4.29
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 54.29
H-Bond Donors ≤ 51
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'}

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Related Compounds

1-(1-adamantyl)-N-(2-methylpropyl)-4-nitropyrazole-3-carboxamide
CID 19265878
1-(1-adamantyl)-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-nitropyrazole-3-carboxamide
CID 19263547
1-(1-adamantyl)-N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-nitropyrazole-3-carboxamide
CID 19265990
N-(2-methoxy-5-methylphenyl)-3-(3-methyl-4-nitropyrazol-1-yl)propanamide
CID 19539774
2,3,4-trifluoro-N-(2-methoxy-5-methylphenyl)-5-nitrobenzamide
CID 110317075
1-(1-adamantyl)-N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-nitropyrazole-3-carboxamide
CID 19265951
1-ethyl-N-(2-fluoro-5-methylphenyl)-4-nitropyrazole-3-carboxamide
CID 841663
2-(1-adamantylsulfanyl)-N-(2-methoxy-5-methylphenyl)acetamide
CID 8512834
1-(1-adamantyl)-N-(3-morpholin-4-ylpropyl)-4-nitropyrazole-3-carboxamide
CID 19265874
N-(2-methoxy-5-methylphenyl)-5-nitrofuran-2-carboxamide
CID 878122
N'-(2-methoxy-5-methylphenyl)-N-(2-nitrophenyl)oxamide
CID 45000518
3-[[1-(1-adamantyl)-4-nitropyrazole-3-carbonyl]amino]-6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide
CID 19266042

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-N-(2-methoxy-5-methylphenyl)-4-nitropyrazole-3-carboxamide?
The IUPAC name of 1-(1-adamantyl)-N-(2-methoxy-5-methylphenyl)-4-nitropyrazole-3-carboxamide (CID 19265856) is 1-(1-adamantyl)-N-(2-methoxy-5-methylphenyl)-4-nitropyrazole-3-carboxamide.
What is the SMILES notation for 1-(1-adamantyl)-N-(2-methoxy-5-methylphenyl)-4-nitropyrazole-3-carboxamide?
The canonical SMILES for 1-(1-adamantyl)-N-(2-methoxy-5-methylphenyl)-4-nitropyrazole-3-carboxamide is COc1ccc(C)cc1NC(=O)c1nn(C23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-].
What is the InChIKey of 1-(1-adamantyl)-N-(2-methoxy-5-methylphenyl)-4-nitropyrazole-3-carboxamide?
The InChIKey is NKIUQHRDBYQMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4/c1-13-3-4-19(30-2)17(5-13)23-21(27)20-18(26(28)29)12-25(24-20)22-9-14-6-15(10-22)8-16(7-14)11-22/h3-5,12,14-16H,6-11H2,1-2H3,(H,23,27).
What are the key properties of 1-(1-adamantyl)-N-(2-methoxy-5-methylphenyl)-4-nitropyrazole-3-carboxamide?
1-(1-adamantyl)-N-(2-methoxy-5-methylphenyl)-4-nitropyrazole-3-carboxamide has a molecular weight of 410.47 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-N-(2-methoxy-5-methylphenyl)-4-nitropyrazole-3-carboxamide is sourced from PubChem (CID 19265856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).