6-[3-(1-adamantylcarbamoyl)-4-methyl-5-phenylpyrazol-1-yl]hexyl nitrate

C27H36N4O4 — CID 121249269

IUPAC6-[3-(1-adamantylcarbamoyl)-4-methyl-5-phenylpyrazol-1-yl]hexyl nitrate
SMILESCc1c(C(=O)NC23CC4CC(CC(C4)C2)C3)nn(CCCCCCO[N+](=O)[O-])c1-c1ccccc1
InChIInChI=1S/C27H36N4O4/c1-19-24(26(32)28-27-16-20-13-21(17-27)15-22(14-20)18-27)29-30(25(19)23-9-5-4-6-10-23)11-7-2-3-8-12-35-31(33)34/h4-6,9-10,20-22H,2-3,7-8,11-18H2,1H3,(H,28,32)
InChIKeyQHEDBUOHVKGJGO-UHFFFAOYSA-N
MW480.61 g/mol
LogP5.33
Rot. Bonds11

About 6-[3-(1-adamantylcarbamoyl)-4-methyl-5-phenylpyrazol-1-yl]hexyl nitrate

6-[3-(1-adamantylcarbamoyl)-4-methyl-5-phenylpyrazol-1-yl]hexyl nitrate (PubChem CID 121249269) has the molecular formula C27H36N4O4 and a molecular weight of 480.61 g/mol. Its IUPAC name is 6-[3-(1-adamantylcarbamoyl)-4-methyl-5-phenylpyrazol-1-yl]hexyl nitrate.

Molecular Properties

Compound Name6-[3-(1-adamantylcarbamoyl)-4-methyl-5-phenylpyrazol-1-yl]hexyl nitrate
PubChem CID121249269
Molecular FormulaC27H36N4O4
Molecular Weight480.61 g/mol
Exact Mass480.27
IUPAC Name6-[3-(1-adamantylcarbamoyl)-4-methyl-5-phenylpyrazol-1-yl]hexyl nitrate
SMILESCc1c(C(=O)NC23CC4CC(CC(C4)C2)C3)nn(CCCCCCO[N+](=O)[O-])c1-c1ccccc1
InChIInChI=1S/C27H36N4O4/c1-19-24(26(32)28-27-16-20-13-21(17-27)15-22(14-20)18-27)29-30(25(19)23-9-5-4-6-10-23)11-7-2-3-8-12-35-31(33)34/h4-6,9-10,20-22H,2-3,7-8,11-18H2,1H3,(H,28,32)
InChIKeyQHEDBUOHVKGJGO-UHFFFAOYSA-N
XLogP5.33
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.61
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[1-(3-nitrooxypropyl)indazole-3-carbonyl]amino]adamantane-1-carboxylic acid
CID 78324214
N-(2-adamantyl)-1-(5-chloropentyl)-4-methyl-5-phenylpyrazole-3-carboxamide
CID 21064883
5-[3-(1-adamantylcarbamoyl)indazol-1-yl]pentanoic acid
CID 124518899
N-(1-adamantyl)-1-(5-chloropentyl)-5-phenylpyrazole-3-carboxamide
CID 21064877
N-(1-adamantyl)-1-methyl-4-nitropyrazole-5-carboxamide
CID 3410075
3-[3-[(1-cyanocyclopropyl)carbamoyl]indazol-1-yl]propyl nitrate
CID 78324213
1-(5-hydroxypentyl)-4-methyl-5-phenyl-N-(3-phenyldiazenylphenyl)pyrazole-3-carboxamide
CID 166633107
N-(1-adamantyl)-2-methyl-3-nitrobenzamide
CID 4003058
1-(5-hydroxypentyl)-4-methyl-5-phenyl-N-[3-(2-phenyldiazenylphenyl)propyl]pyrazole-3-carboxamide
CID 166628219
N-(1-adamantyl)-1-(3,4-dichlorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-4-methylpyrazole-3-carboxamide
CID 45482294
N-(1-adamantyl)cyclohepta[c]pyrazole-3-carboxamide
CID 68962155
N-(1-adamantyl)-1-benzyl-5-ethylpyrazole-4-carboxamide
CID 78873962

Frequently Asked Questions

What is the IUPAC name of 6-[3-(1-adamantylcarbamoyl)-4-methyl-5-phenylpyrazol-1-yl]hexyl nitrate?
The IUPAC name of 6-[3-(1-adamantylcarbamoyl)-4-methyl-5-phenylpyrazol-1-yl]hexyl nitrate (CID 121249269) is 6-[3-(1-adamantylcarbamoyl)-4-methyl-5-phenylpyrazol-1-yl]hexyl nitrate.
What is the SMILES notation for 6-[3-(1-adamantylcarbamoyl)-4-methyl-5-phenylpyrazol-1-yl]hexyl nitrate?
The canonical SMILES for 6-[3-(1-adamantylcarbamoyl)-4-methyl-5-phenylpyrazol-1-yl]hexyl nitrate is Cc1c(C(=O)NC23CC4CC(CC(C4)C2)C3)nn(CCCCCCO[N+](=O)[O-])c1-c1ccccc1.
What is the InChIKey of 6-[3-(1-adamantylcarbamoyl)-4-methyl-5-phenylpyrazol-1-yl]hexyl nitrate?
The InChIKey is QHEDBUOHVKGJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O4/c1-19-24(26(32)28-27-16-20-13-21(17-27)15-22(14-20)18-27)29-30(25(19)23-9-5-4-6-10-23)11-7-2-3-8-12-35-31(33)34/h4-6,9-10,20-22H,2-3,7-8,11-18H2,1H3,(H,28,32).
What are the key properties of 6-[3-(1-adamantylcarbamoyl)-4-methyl-5-phenylpyrazol-1-yl]hexyl nitrate?
6-[3-(1-adamantylcarbamoyl)-4-methyl-5-phenylpyrazol-1-yl]hexyl nitrate has a molecular weight of 480.61 g/mol, XLogP of 5.33, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(1-adamantylcarbamoyl)-4-methyl-5-phenylpyrazol-1-yl]hexyl nitrate is sourced from PubChem (CID 121249269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).